(S)-(-)-Verapamilic Acid - ≥95% , CAS No.36622-24-9

CAS: 36622-24-9 Cat. No.: S997511 PubChem CID: 11130069

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C(CCC(=O)O)(C#N)C1=CC(=C(C=C1)OC)OC
• IUPAC Name: (4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid
• InChIKey: BSHCLIANLKRGLY-INIZCTEOSA-N
• INCHI: 1S/C16H21NO4/c1-11(2)16(10-17,8-7-15(18)19)12-5-6-13(20-3)14(9-12)21-4/h5-6,9,11H,7-8H2,1-4H3,(H,18,19)/t16-/m0/s1
• Isomeric SMILES: CC(C)[C@](CCC(=O)O)(C#N)C1=CC(=C(C=C1)OC)OC
• PubChem CID: 11130069

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenylpropanes Phenoxy compounds Medium-chain fatty acids Anisoles Branched fatty acids Amino fatty acids Alkyl aryl ethers Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenylpropane - Phenoxy compound - Anisole - Phenol ether - Medium-chain fatty acid - Alkyl aryl ether - Amino fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 291.340 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 291.147 Da
• Monoisotopic Mass: 291.147 Da
• Topological Polar Surface Area: 79.600 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 400.000
• 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