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

• ChemBase ID: 40182
• Molecular Formular: C8H11NS
• Molecular Mass: 153.24464
• Monoisotopic Mass: 153.06122036
• SMILES: c12c(scc1)CCNC2C
• Canonical SMILES: CC1NCCc2c1ccs2
• InChI: InChI=1S/C8H11NS/c1-6-7-3-5-10-8(7)2-4-9-6/h3,5-6,9H,2,4H2,1H3
• InChIKey: IKTLCKCXJUXCSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92503-61-2
• MDL Number: MFCD07366382
• PubChem SID: 162044945
• PubChem CID: 6485295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1717463
• LogD (pH = 7.4): 0.2396437
• Log P: 1.9009396
• Molar Refractivity: 44.0347 cm^3
• Polarizability: 17.054207 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Boiling Point: 124 °C @ 0.1mBar; 124°C/0.1mm
• Hydrophobicity(logP): 1.76

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%