4-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridine

• ChemBase ID: 250580
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: c12C(NCCc1scc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1NCCc2c1ccs2
• InChI: InChI=1S/C13H13NS/c1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13/h1-5,7,9,13-14H,6,8H2
• InChIKey: BKXOJOFWZSFANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91477-84-8
• MDL Number: MFCD07352240
• PubChem SID: 164306490
• PubChem CID: 6485298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5035328
• LogD (pH = 7.4): 2.1929617
• Log P: 3.2686048
• Molar Refractivity: 63.8987 cm^3
• Polarizability: 24.819696 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.799

Product Information

• Purity: 95%