4-(4-chlorophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase ID: 101932
• Molecular Formular: C13H12ClNS
• Molecular Mass: 249.75908
• Monoisotopic Mass: 249.03789807
• SMILES: c12C(NCCc1scc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1NCCc2c1ccs2
• InChI: InChI=1S/C13H12ClNS/c14-10-3-1-9(2-4-10)13-11-6-8-16-12(11)5-7-15-13/h1-4,6,8,13,15H,5,7H2
• InChIKey: CSDQQAQKBAQLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• IUPAC Traditional name: 4-(4-chlorophenyl)-4H,5H,6H,7H-thieno[3,2-c]pyridine
• Synonyms: 4-(4-chlorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

Database IDs

• CAS Number: 213462-12-5
• MDL Number: MFCD00106928
• PubChem SID: 162089201
• PubChem CID: 2739269

CALCULATED PROPERTIES

• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1982415
• LogD (pH = 7.4): 2.9137948
• Log P: 3.8726494
• Molar Refractivity: 68.7035 cm^3
• Polarizability: 26.664162 Å^3

PROPERTIES

Product Information

• Purity: 97%