ethyl 5-amino-3-methylthiophene-2-carboxylate

• ChemBase ID: 118751
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(sc(cc1C)N)C(=O)OCC
• Canonical SMILES: Cc1cc(sc1C(=O)OCC)N
• InChI: InChI=1S/C8H11NO2S/c1-3-11-8(10)7-5(2)4-6(9)12-7/h4H,3,9H2,1-2H3
• InChIKey: QMRFJZLWZKXXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3-methylthiophene-2-carboxylate
• Synonyms: 5-Amino-3-methyl-thiophene-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 88796-28-5
• MDL Number: MFCD02257685
• PubChem SID: 162099229
• PubChem CID: 2064026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0969007
• LogD (pH = 7.4): 2.0969036
• Log P: 2.0969036
• Molar Refractivity: 48.6233 cm^3
• Polarizability: 18.204111 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Partition Coefficient: 1.503
• Hydrophobicity(logP): 2.161

Product Information

• Purity: 95%; 95+%