3-methylthiophene-2-carboxamide

• ChemBase ID: 302528
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: Cc1ccsc1C(=O)N
• Canonical SMILES: NC(=O)c1sccc1C
• InChI: InChI=1S/C6H7NOS/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H2,7,8)
• InChIKey: QZDTWJRYMXQXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylthiophene-2-carboxamide
• IUPAC Traditional name: 3-methylthiophene-2-carboxamide
• Synonyms: 3-Methylthiophene-2-carboxamide; 3-甲基噻吩-2-羧酰胺

Database IDs

• CAS Number: 76655-99-7
• EC Number: 000-000-0
• MDL Number: MFCD01208055
• Beilstein Number: 116188

CALCULATED PROPERTIES

• Acid pKa: 14.337652
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2501888
• LogD (pH = 7.4): 1.250189
• Log P: 1.2501888
• Molar Refractivity: 37.0675 cm^3
• Polarizability: 13.629066 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 99%