Isofraxidin - 10mM in DMSO , CAS No.486-21-5

CAS: 486-21-5 Cat. No.: I424209 분자식: C₁₁H₁₀O₅ 분자량: 222.19 Beilstein Registry Number: 202652 EC 번호: 879-621-1

GRADE & PURITY 10mM in DMSO

Synonyms

CCG-266730 | FT-0607262 | Phytodolor | HOEVRHHMDJKUMZ-UHFFFAOYSA-N | HY-N0774 | NSC324637 | NSC-324637 | 2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy- | 1-methylpyridine-3-carboxamide | 7-hydroxy-6,8-dimethoxy-chromen-2-one;Isofraxidin | BS-42209 | A827

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

동의어

CCG-266730 | FT-0607262 | Phytodolor | HOEVRHHMDJKUMZ-UHFFFAOYSA-N | HY-N0774 | NSC324637 | NSC-324637 | 2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy- | 1-methylpyridine-3-carboxamide | 7-hydroxy-6,8-dimethoxy-chromen-2-one;Isofraxidin | BS-42209 | A827

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

• Pubchem Sid: 528771739
• 정식 스마일: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
• IUPAC Name: 7-hydroxy-6,8-dimethoxychromen-2-one
• InChIKey: HOEVRHHMDJKUMZ-UHFFFAOYSA-N
• INCHI: 1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
• 이성체 SMILES: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O
• WGK 독일: 3
• 분자량: 222.19
• Beilstein: 202652
• Reaxy-Rn: 202652
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=202652&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: 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 7-hydroxycoumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Ether - 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: hydroxycoumarin

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)

SK-MEL-2 (46422 Activities)

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SK-OV-3 (52876 Activities)

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XF498 (12972 Activities)

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A549 (127892 Activities)

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KB (17409 Activities)

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관련 대상(비인간)

P388 (20296 Activities)

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RAW264.7 (28094 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 분자량: 222.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 222.053 Da
• Monoisotopic Mass: 222.053 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 301.000
• 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

참고 문헌

1. Junjun Wu, Lu Wang, Zhengkun Xie, Lina Zou, Baoxian Ye.  (2016)  Electrochemical behavior of isofraxidin at an electrodeposition reduced graphene oxide electrode and its analytical application.  Analytical Methods,  8  (7): (1473-1482).  [PMID:] [10.1039/C5AY02760H]