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

• ChemBase ID: 91934
• Molecular Formular: C14H15NOS
• Molecular Mass: 245.34
• Monoisotopic Mass: 245.08743511
• SMILES: s1ccc2c1CCNC2c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1NCCc2c1ccs2
• InChI: InChI=1S/C14H15NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,7,9,14-15H,6,8H2,1H3
• InChIKey: YZMKEDMYYJQGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 213462-19-2
• MDL Number: MFCD00177096
• PubChem SID: 162078632
• PubChem CID: 2736769

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40353525
• LogD (pH = 7.4): 2.1111372
• Log P: 3.1109335
• Molar Refractivity: 70.3619 cm^3
• Polarizability: 27.322283 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%