Varoglutamstat - ≥99% , CAS No.1276021-65-8

CAS: 1276021-65-8 Cat. No.: V993169 分子式: C₁₉H₂₀N₄O₂ 分子量: 336.400 EC番号: 825-690-8

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

仕様と純度

≥99%

保管条件

Room temperature

純度

≥99%

名前と識別子

• カノニカル・スマイル: CCCOC1=CC=C(C=C1)[C@H]2CNC(=O)N2C3=CC4=C(C=C3)N=CN4
• IUPAC Name: (5S)-1-(3H-benzimidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one
• InChIKey: XHIKZWOEFZENIX-GOSISDBHSA-N
• INCHI: 1S/C19H20N4O2/c1-2-9-25-15-6-3-13(4-7-15)18-11-20-19(24)23(18)14-5-8-16-17(10-14)22-12-21-16/h3-8,10,12,18H,2,9,11H2,1H3,(H,20,24)(H,21,22)/t18-/m1/s1
• 分子量: 336.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Benzimidazoles Phenoxy compounds Phenol ethers Alkyl aryl ethers Imidazolidinones Imidazoles Heteroaromatic compounds Ureas Tertiary amines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylimidazolidine - Benzimidazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Tertiary amine - Urea - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• 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: 336.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 336.159 Da
• Monoisotopic Mass: 336.159 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 466.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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