ethyl 2-amino-4-(2-methylpropyl)thiophene-3-carboxylate

• ChemBase ID: 231497
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: c1(c(csc1N)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1CC(C)C
• InChI: InChI=1S/C11H17NO2S/c1-4-14-11(13)9-8(5-7(2)3)6-15-10(9)12/h6-7H,4-5,12H2,1-3H3
• InChIKey: WKTSGSNDSJZXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(2-methylpropyl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-(2-methylpropyl)thiophene-3-carboxylate
• Synonyms: 2-Amino-4-isobutyl-thiophene-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03984483
• PubChem SID: 164287407
• PubChem CID: 3761339

CALCULATED PROPERTIES

• Acid pKa: 17.856546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7906206
• LogD (pH = 7.4): 3.7906206
• Log P: 3.7906206
• Molar Refractivity: 62.5898 cm^3
• Polarizability: 23.694407 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 4.348

Product Information

• Purity: 95%