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

• ChemBase ID: 26362
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: c1(c(sc(c1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(sc1N)C
• InChI: InChI=1S/C8H11NO2S/c1-3-11-8(10)6-4-5(2)12-7(6)9/h4H,3,9H2,1-2H3
• InChIKey: AYBUNZGJQVYGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4815-32-1
• MDL Number: MFCD01922142
• PubChem SID: 160989669
• PubChem CID: 4062885

CALCULATED PROPERTIES

• Acid pKa: 18.638674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7469034
• LogD (pH = 7.4): 2.7469034
• Log P: 2.7469034
• Molar Refractivity: 48.8543 cm^3
• Polarizability: 18.204672 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.891

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%