2-Oxo clopidogrel hydrochloride - ≥99% , CAS No.109904-27-0

CAS: 109904-27-0 Cat. No.: O1018404 Molecular Weight: 337.82 PubChem CID: 46782651

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC(=O)C(C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2.Cl
• IUPAC Name: methyl 2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate;hydrochloride
• InChIKey: KCFLQPXPVKZERK-UHFFFAOYSA-N
• INCHI: 1S/C16H16ClNO3S.ClH/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13;/h2-5,8,13,15H,6-7,9H2,1H3;1H
• Isomeric SMILES: COC(=O)C(C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2.Cl
• PubChem CID: 46782651
• Molecular Weight: 337.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Thienopyridines Aralkylamines Chlorobenzenes Piperidines Aryl chlorides Methyl esters Carbothioic S-lactones Dihydrothiophenes Trialkylamines Thioesters Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Hydrochlorides Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Thienopyridine - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - Methyl ester - Carbothioic s-lactone - 2,5-dihydrothiophene - Tertiary aliphatic amine - Thiocarboxylic acid ester - Tertiary amine - Carboxylic acid ester - Thiocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrochloride - Organohalogen compound - Organic oxide - Organochloride - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Amine - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 374.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 373.031 Da
• Monoisotopic Mass: 373.031 Da
• Topological Polar Surface Area: 71.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 496.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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