methyl 4-aminothiophene-2-carboxylate

• ChemBase ID: 68990
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(cc(cs1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cs1)N
• InChI: InChI=1S/C6H7NO2S/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,7H2,1H3
• InChIKey: HCRQNZWIOUMCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-aminothiophene-2-carboxylate
• Synonyms: Methyl 4-aminothiophene-2-carboxylate

Database IDs

• CAS Number: 89499-43-4
• MDL Number: MFCD07368326
• PubChem SID: 162034720
• PubChem CID: 10773224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0606782
• LogD (pH = 7.4): 1.0606782
• Log P: 1.0606782
• Molar Refractivity: 39.6736 cm^3
• Polarizability: 14.620685 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%