Levocarnitine impurity A - analytical standard, Ph.Eur. , CAS No.927-89-9

CAS: 927-89-9 Cat. No.: L770760 分子式: C₇H₁₃NO₂ 分子量: 143.18 EC番号: 112-500-7

GRADE & PURITY Analytical standard, Ph.Eur.

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

analytical standard, Ph.Eur.

保管条件

Room temperature

入荷

Normal

等級

Ph.Eur., 分析用標準物質

名前と識別子

• カノニカル・スマイル: C[N+](C)(C)CC=CC(=O)[O-]
• InChIKey: GUYHPGUANSLONG-SNAWJCMRSA-N
• INCHI: 1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+
• 異性体SMILES: C[N+](C)(C)C/C=C/C(=O)[O-]
• 分子量: 143.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Unsaturated fatty acids Tetraalkylammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Straight chain fatty acid - Unsaturated fatty acid - Quaternary ammonium salt - Tetraalkylammonium salt - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic salt - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Organic oxide - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• External Descriptors: 4-(trimethylammonio)but-2-enoate

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: 143.180 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 143.095 Da
• Monoisotopic Mass: 143.095 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1