5-(aminomethyl)thiophene-2-carboxylic acid

• ChemBase ID: 306680
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(sc(cc1)CN)C(=O)O
• Canonical SMILES: NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C6H7NO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,3,7H2,(H,8,9)
• InChIKey: VHWSFLJKPUEMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(aminomethyl)thiophene-2-carboxylic acid
• Synonyms: 5-(aminomethyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 120889-75-0
• MDL Number: MFCD06803416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4613489
• LogD (pH = 7.4): -1.4711522
• Log P: -1.4611467
• Molar Refractivity: 38.4616 cm^3
• Polarizability: 14.763963 Å^3
• Polar Surface Area: 63.32 Å^2