4,7-Dihydroxycoumarin - ≥98% , CAS No.1983-81-9

CAS: 1983-81-9 Cat. No.: D404194 분자식: C₉H₆O₄ 분자량: 178.14 EC 번호: 688-530-4

GRADE & PURITY ≥98%

Synonyms

Coumarin, 4,7-dihydroxy- | Cartrol (TN) | 4,7-Dihydroxy-2-oxo-2H-1-benzopyran | 4,7-Dihydroxy-chromen-2-one | 4,7-dihydroxychromen-2-one | 2H-1-BENZOPYRAN-2-ONE, 4,7-DIHYDROXY- | AKOS004910078 | SR-01000944884 | NSC-136214 | DTXSID70173558 | HMS2269H19 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

개요

Maximum Absorption Wavelength:310(EtOH aq.)nm

Specifications

동의어

Coumarin, 4,7-dihydroxy- | Cartrol (TN) | 4,7-Dihydroxy-2-oxo-2H-1-benzopyran | 4,7-Dihydroxy-chromen-2-one | 4,7-dihydroxychromen-2-one | 2H-1-BENZOPYRAN-2-ONE, 4,7-DIHYDROXY- | AKOS004910078 | SR-01000944884 | NSC-136214 | DTXSID70173558 | HMS2269H19 |

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 504771353
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771353
• 정식 스마일: C1=CC2=C(C=C1O)OC(=O)C=C2O
• IUPAC Name: 4,7-dihydroxychromen-2-one
• InChIKey: CYSRKZFPSNZSCS-UHFFFAOYSA-N
• INCHI: 1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H
• 이성체 SMILES: C1=CC2=C(C=C1O)OC(=O)C=C2O
• 분자량: 178.14
• Reaxy-Rn: 154577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=154577&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 7-hydroxycoumarins
• Alternative Parents: 4-hydroxycoumarins 1-benzopyrans Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
• External Descriptors: Not available

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)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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SNCA Tchem Alpha-synuclein (10960 Activities)

Discover Target: SNCA

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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관련 대상(비인간)

pol Human immunodeficiency virus type 1 integrase (9041 Activities)

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Plasmodium falciparum (966862 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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작용 메커니즘

화학 및 물리적 특성

• 감도: Moisture sensitive
• 녹는점(°C): 263 °C(dec.)
• 분자량: 178.140 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 178.027 Da
• Monoisotopic Mass: 178.027 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 258.000
• 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