methyl 5-amino-3-methylthiophene-2-carboxylate

• ChemBase ID: 258111
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(sc(cc1C)N)C(=O)OC
• Canonical SMILES: Cc1cc(sc1C(=O)OC)N
• InChI: InChI=1S/C7H9NO2S/c1-4-3-5(8)11-6(4)7(9)10-2/h3H,8H2,1-2H3
• InChIKey: GBBDZLMXBJRIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-amino-3-methylthiophene-2-carboxylate
• Synonyms: methyl 5-amino-3-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD07366353
• PubChem SID: 164314021
• PubChem CID: 7130662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7400929
• LogD (pH = 7.4): 1.7400955
• Log P: 1.7400956
• Molar Refractivity: 43.8747 cm^3
• Polarizability: 16.378422 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%