Coumarin - ≥99% , CAS No.91-64-5

CAS: 91-64-5 Cat. No.: C104165 분자식: C₉H₆O₂ 분자량: 146.14 Beilstein Registry Number: 383644 EC 번호: 202-086-7

등급 & 순도 ≥99%

Synonyms

2H-Benzo(b)pyran-2-one | COUMARIN (MART.) | COUMARIN [MI] | Coumarin [NF] | Coumarin1513 | 2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone | 3-(2-Hydroxyphenyl)-2-propenoic delta-lactone | cumarin | KBioSS_001816 | ST023509 | COU | MLS002454395 |

Storage

Store at 2-8°C

Shipped In

Wet ice

개요

Coumarin is an anticoagulant found in medicinal plants and used in phytomedicine for the treatment of venous diseases. This compound is found to have anti-tumor activities in several human cells lines.
An anticoagulant agent found in certain plants.

application：

Coumarin is useful as a precursor molecule for the preparation or synthesis of coumarin-based anticoagulates, antiiflammatory agents and antioxidation superoxide scavengers.

사양

동의어

2H-Benzo(b)pyran-2-one | COUMARIN (MART.) | COUMARIN [MI] | Coumarin [NF] | Coumarin1513 | 2-Propenoic acid, 3-(2-hydroxyphenyl)-, .delta.-lactone | 3-(2-Hydroxyphenyl)-2-propenoic delta-lactone | cumarin | KBioSS_001816 | ST023509 | COU | MLS002454395 |

사양 및 순도

≥99%

보관 조건

Store at 2-8°C

배송

Wet ice

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

Pubchem Sid

508817119

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508817119

정식 스마일

C1=CC=C2C(=C1)C=CC(=O)O2

IUPAC Name

chromen-2-one

InChIKey

ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

INCHI

1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

이성체 SMILES

C1=CC=C2C(=C1)C=CC(=O)O2

WGK 독일

1

RTECS

GN4200000

UN 번호

2811

포장 그룹

I

분자량

146.14

Beilstein

383644

Reaxy-Rn

383644

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=383644&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - 1-benzopyran - Benzopyran - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• External Descriptors: a coumarin

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

CA14 Tclin Carbonic anhydrase 14 (1 Activities)

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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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HMGCR Tclin HMG-CoA reductase (2475 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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INSR Tclin Insulin receptor (5558 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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PRSS1 Tclin Trypsin I (2306 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

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ESR2 Tclin Estrogen receptor beta (9272 Activities)

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CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)

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ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

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관련 대상(비인간)

Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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ampC Beta-lactamase AmpC (62480 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Ca7 Carbonic anhydrase VII (3 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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polA Taq polymerase 1 (482 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Gusb Beta-glucuronidase (17 Activities)

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Ca13 Carbonic anhydrase XIII (322 Activities)

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CA4 Carbonic anhydrase IV (1713 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Galc Galactocerebrosidase (11 Activities)

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Cryz Quinone oxidoreductase (288 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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SIR2 NAD-dependent histone deacetylase SIR2 (218 Activities)

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Cyp2a5 Cytochrome P450 2A5 (126 Activities)

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Artemia salina (1320 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Salmonella typhimurium (15756 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Aspergillus flavus (8875 Activities)

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Enterococcus faecalis (29875 Activities)

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Aspergillus fumigatus (16427 Activities)

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Dermatophagoides pteronyssinus (58 Activities)

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Leishmania amazonensis (3813 Activities)

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Leishmania braziliensis (1091 Activities)

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Leishmania donovani (89745 Activities)

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Rattus norvegicus (775804 Activities)

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Hepatitis C virus (23859 Activities)

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C6 (2371 Activities)

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V79 (1637 Activities)

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LOX1.1 Seed lipoxygenase-1 (463 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (75 Activities)

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Ca15 Carbonic anhydrase 15 (173 Activities)

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Bursaphelenchus xylophilus (372 Activities)

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Oryzias latipes (115 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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NtBBF1.1 Zn finger protein (22 Activities)

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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Mbp Myelin basic protein (42 Activities)

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Glra2 Glycine receptor (1745 Activities)

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DHODH Dihydroorotate dehydrogenase (fumarate) (195 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Slightly soluble in water.
• 감도: Moisture sensitive.
• 발화점(°F): 323.6℉
• 발화점(°C): 162℃
• 끓는점(°C): 297～299°C
• 녹는점(°C): 68-73°C
• 분자량: 146.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 146.037 Da
• Monoisotopic Mass: 146.037 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1