5-[(2-chlorophenyl)methyl]-6H,7H-thieno[3,2-c]pyridin-5-ium bromide

• ChemBase ID: 164519
• Molecular Formular: C14H13BrClNS
• Molecular Mass: 342.68172
• Monoisotopic Mass: 340.9640601
• SMILES: c1ccc(c(c1)C[N+]1=Cc2c(CC1)scc2)Cl.[Br-]
• Canonical SMILES: Clc1ccccc1C[N+]1=Cc2c(CC1)scc2.[Br-]
• InChI: InChI=1S/C14H13ClNS.BrH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8,10H,5,7,9H2;1H/q+1;/p-1
• InChIKey: PGHPLLSKUNJJRW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-6H,7H-thieno[3,2-c]pyridin-5-ium bromide
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-6H,7H-thieno[3,2-c]pyridin-5-ium bromide
• Synonyms: 5-[(2-Chlorophenyl)methyl]-6,7-dihydrothieno[3,2-c]pyridinium Bromide

Database IDs

• PubChem SID: 162258654
• PubChem CID: 71314786

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.6869072
• LogD (pH = 7.4): 0.6869072
• Log P: 0.6869072
• Molar Refractivity: 85.4347 cm^3
• Polarizability: 27.994688 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C378375

A degradation product of amorphous and polymorphic forms of Clopidogrel bisulphate under solid state stress conditions. Clopidogrel impurity.

REFERENCES

• Mitakos, A., et al.: J. Pharm. Biomed. Anal., 28, 431 (2002)
• Zaazaa, H., et al.: Talanta, 78, 874 (2002)