ethyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate

• ChemBase ID: 26289
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: c1(c(sc(c1CC)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CC)C
• InChI: InChI=1S/C10H15NO2S/c1-4-7-6(3)14-9(11)8(7)10(12)13-5-2/h4-5,11H2,1-3H3
• InChIKey: ZLQVIZSBIABXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-4-ethyl-5-methylthiophene-3-carboxylate; 2-Amino-4-ethyl-5-methyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 82546-91-6
• MDL Number: MFCD01459891
• PubChem SID: 160989596
• PubChem CID: 673708

CALCULATED PROPERTIES

• Acid pKa: 18.728209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7048936
• LogD (pH = 7.4): 3.7048936
• Log P: 3.7048936
• Molar Refractivity: 58.4965 cm^3
• Polarizability: 21.783777 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.869

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%