methyl 5-amino-4-methylthiophene-3-carboxylate

• ChemBase ID: 247404
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: c1(c(c(sc1)N)C)C(=O)OC
• Canonical SMILES: Cc1c(csc1N)C(=O)OC
• InChI: InChI=1S/C7H9NO2S/c1-4-5(7(9)10-2)3-11-6(4)8/h3H,8H2,1-2H3
• InChIKey: CQZPEBDZIWYWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-4-methylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-amino-4-methylthiophene-3-carboxylate
• Synonyms: methyl 5-amino-4-methylthiophene-3-carboxylate

Database IDs

• PubChem SID: 164303314
• PubChem CID: 71683322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6076534
• LogD (pH = 7.4): 1.6076561
• Log P: 1.6076561
• Molar Refractivity: 44.0906 cm^3
• Polarizability: 16.37436 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%