2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetonitrile

• ChemBase ID: 164544
• Molecular Formular: C15H13ClN2S
• Molecular Mass: 288.79512
• Monoisotopic Mass: 288.04879711
• SMILES: c1ccc(c(c1)C(N1CCc2c(C1)ccs2)C#N)Cl
• Canonical SMILES: N#CC(c1ccccc1Cl)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C15H13ClN2S/c16-13-4-2-1-3-12(13)14(9-17)18-7-5-15-11(10-18)6-8-19-15/h1-4,6,8,14H,5,7,10H2
• InChIKey: JFDVAYOTONCKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetonitrile
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetonitrile
• Synonyms: α-(2-Chlorophenyl)-6,7-dihydro-thieno[3,2-c]pyridine-5(4H)-acetonitrile; rac-2-(2-Chlorophenyl)-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetonitrile

Database IDs

• CAS Number: 444728-11-4
• PubChem SID: 162258679
• PubChem CID: 11369741

CALCULATED PROPERTIES

• Acid pKa: 13.738466
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9372334
• LogD (pH = 7.4): 3.943735
• Log P: 3.9438188
• Molar Refractivity: 79.1372 cm^3
• Polarizability: 30.20099 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C379515

A intermediate in the synthesis of the metabolite of the drug Clopidogrel.