methyl 5-aminothiophene-3-carboxylate

• ChemBase ID: 238410
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(cc(sc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1csc(c1)N
• InChI: InChI=1S/C6H7NO2S/c1-9-6(8)4-2-5(7)10-3-4/h2-3H,7H2,1H3
• InChIKey: GFERXXPZQYBEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-aminothiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-aminothiophene-3-carboxylate
• Synonyms: methyl 5-aminothiophene-3-carboxylate

Database IDs

• MDL Number: MFCD17276535
• PubChem SID: 164294320
• PubChem CID: 18983626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0942321
• LogD (pH = 7.4): 1.0942347
• Log P: 1.0942347
• Molar Refractivity: 39.0494 cm^3
• Polarizability: 14.630846 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.133

Product Information

• Purity: 95%