Bupivacaine Impurity E - ≥95% , CAS No.1330172-81-0

CAS: 1330172-81-0 Cat. No.: B980567 Molecular Weight: 290.44 EC Number: 998-839-9 PubChem CID: 71314334

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCCNCCCCCC(=O)NC1=C(C=CC=C1C)C
• IUPAC Name: 6-(butylamino)-N-(2,6-dimethylphenyl)hexanamide
• InChIKey: KXUVXFMERBRLDR-UHFFFAOYSA-N
• INCHI: 1S/C18H30N2O/c1-4-5-13-19-14-8-6-7-12-17(21)20-18-15(2)10-9-11-16(18)3/h9-11,19H,4-8,12-14H2,1-3H3,(H,20,21)
• Isomeric SMILES: CCCCNCCCCCC(=O)NC1=C(C=CC=C1C)C
• PubChem CID: 71314334
• Molecular Weight: 290.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: m-Xylenes N-arylamides Fatty amides Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - M-xylene - Xylene - N-arylamide - Fatty amide - Fatty acyl - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Chemical and Physical Properties

• Molecular Weight: 290.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 290.236 Da
• Monoisotopic Mass: 290.236 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 270.000
• 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