Sbb010340 , CAS No.773052-15-6

CAS: 773052-15-6 Cat. No.: S1045188 分子式: C₈H₁₅N₃ 分子量: 153.220 EC番号: 985-648-0

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: CC1=C(N(N=C1C)CCN)C
• IUPAC Name: 2-(3,4,5-trimethylpyrazol-1-yl)ethanamine
• InChIKey: LZVMGQKKGYOOEM-UHFFFAOYSA-N
• INCHI: 1S/C8H15N3/c1-6-7(2)10-11(5-4-9)8(6)3/h4-5,9H2,1-3H3
• 分子量: 153.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: 2-arylethylamines
• Alternative Parents: Pyrazoles Heteroaromatic compounds Azacyclic compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-arylethylamine - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Primary aliphatic amine - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 2-arylethylamines. These are primary amines that have the general formula RCCNH2, where R is an organic 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: 153.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 153.127 Da
• Monoisotopic Mass: 153.127 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 127.000
• 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