KP 136 , CAS No.76239-32-2

CAS: 76239-32-2 Cat. No.: K1019285 PubChem CID: 166484

Storage

Room temperature

Specifications

保管条件

Room temperature

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: CCCCCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3
• IUPAC Name: 8-hexoxy-3-(2H-tetrazol-5-yl)chromen-2-one
• InChIKey: GUIWTWATPUPDDY-UHFFFAOYSA-N
• INCHI: 1S/C16H18N4O3/c1-2-3-4-5-9-22-13-8-6-7-11-10-12(15-17-19-20-18-15)16(21)23-14(11)13/h6-8,10H,2-5,9H2,1H3,(H,17,18,19,20)
• 異性体SMILES: CCCCCCOC1=CC=CC2=C1OC(=O)C(=C2)C3=NNN=N3
• 代替CAS番号: 76239-32-2
• PubChem CID: 166484
• MeSH用語: 8-hexyloxy-3-(1H-tetrazol-5-yl)-2H-chromen-2-one;KP 136;KP 136, potassium salt;KP 136, sodium salt;KP-136

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 Pyranones and derivatives Alkyl aryl ethers Benzenoids Tetrazoles Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Azole - Heteroaromatic compound - Tetrazole - Lactone - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Organopnictogen 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: 314.340 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 314.138 Da
• Monoisotopic Mass: 314.138 Da
• Topological Polar Surface Area: 90.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 443.000
• 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