methyl 5-aminothiophene-2-carboxylate

• ChemBase ID: 114853
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(sc(cc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(s1)N
• InChI: InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,7H2,1H3
• InChIKey: NNQTUMGJWXJMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-aminothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-aminothiophene-2-carboxylate
• Synonyms: Methyl 5-aminothiophene-2-carboxylate

Database IDs

• CAS Number: 14597-58-1
• MDL Number: MFCD07687259
• PubChem SID: 162099695
• PubChem CID: 7131725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2266742
• LogD (pH = 7.4): 1.2266742
• Log P: 1.2266742
• Molar Refractivity: 38.8335 cm^3
• Polarizability: 14.635133 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Partition Coefficient: 1.053
• Hydrophobicity(logP): 1.133

Product Information

• Purity: 95%; 95+%