methyl 2-amino-4,5-dimethylthiophene-3-carboxylate

• ChemBase ID: 26283
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(c(sc(c1C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C
• InChI: InChI=1S/C8H11NO2S/c1-4-5(2)12-7(9)6(4)8(10)11-3/h9H2,1-3H3
• InChIKey: MZBOBUPJGXDOFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4,5-dimethylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4,5-dimethylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4,5-dimethylthiophene-3-carboxylate; 2-Amino-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 4651-93-8
• MDL Number: MFCD00461707
• PubChem SID: 160989590
• PubChem CID: 819623

CALCULATED PROPERTIES

• Acid pKa: 18.754236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.903517
• LogD (pH = 7.4): 2.903517
• Log P: 2.903517
• Molar Refractivity: 49.1469 cm^3
• Polarizability: 18.124834 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Partition Coefficient: 1.271
• Hydrophobicity(logP): 2.811

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%