Murraxocin - ≥98% , CAS No.88478-44-8

CAS: 88478-44-8 Cat. No.: M1338470 PubChem CID: 188750

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O
• IUPAC Name: 8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
• InChIKey: GDLSTIJVZWVVPB-UHFFFAOYSA-N
• INCHI: 1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3
• 異性体SMILES: CCOC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(C(=C)C)O
• 代替CAS番号: 113349-35-2
• PubChem CID: 188750
• NSC番号: 684435
• MeSH用語: 7-methoxy-8-(1'-ethoxy-2'-hydroxy-3'-methyl-but-3'enyl)coumarin;murraxocin

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Secondary alcohols Lactones Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Secondary alcohol - Lactone - Ether - Dialkyl ether - Organoheterocyclic compound - Oxacycle - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: 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: 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

化学的性質と物理的性質

• 分子量: 304.340 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 304.131 Da
• Monoisotopic Mass: 304.131 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 444.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1