Denzimol , CAS No.73931-96-1

CAS: 73931-96-1 Cat. No.: D1056705 分子式: C₁₉H₂₀N₂O 分子量: 292.400 EC番号: EINECS277-642-5

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(CN3C=CN=C3)O
• IUPAC Name: 2-imidazol-1-yl-1-[4-(2-phenylethyl)phenyl]ethanol
• InChIKey: IAWIJHCUEPVIOO-UHFFFAOYSA-N
• INCHI: 1S/C19H20N2O/c22-19(14-21-13-12-20-15-21)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-13,15,19,22H,6-7,14H2
• 分子量: 292.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Aromatic alcohol - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 292.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 292.158 Da
• Monoisotopic Mass: 292.158 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1