Gababutin , CAS No.60142-99-6

CAS: 60142-99-6 Cat. No.: G1334814 분자식: C₈H₁₅NO₂ 분자량: 157.21

Storage

Room temperature

Shipped In

Normal

Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

정식 스마일

C1CCC(C1)(CC(=O)O)CN

IUPAC Name

2-[1-(aminomethyl)cyclopentyl]acetic acid

InChIKey

MKGSCDBHUPQQMX-UHFFFAOYSA-N

INCHI

1S/C8H15NO2/c9-6-8(5-7(10)11)3-1-2-4-8/h1-6,9H2,(H,10,11)

분자량

157.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Gamma amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Gamma amino acids and derivatives
• Alternative Parents: Amino fatty acids Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Gamma amino acid or derivatives - Amino fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
• 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

화학 및 물리적 특성

• 분자량: 157.210 g/mol
• XLogP3: -1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 157.11 Da
• Monoisotopic Mass: 157.11 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 150.000
• 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