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

• ChemBase ID: 250143
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: c1(c(csc1N)CC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(csc1N)CC(C)C
• InChI: InChI=1S/C10H15NO2S/c1-6(2)4-7-5-14-9(11)8(7)10(12)13-3/h5-6H,4,11H2,1-3H3
• InChIKey: XVYAEAXXDWJBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(2-methylpropyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(2-methylpropyl)thiophene-3-carboxylate
• Synonyms: methyl 2-amino-4-isobutylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD07339366
• PubChem SID: 164306053
• PubChem CID: 638858

CALCULATED PROPERTIES

• Acid pKa: 17.863703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4338126
• LogD (pH = 7.4): 3.4338126
• Log P: 3.4338126
• Molar Refractivity: 57.8412 cm^3
• Polarizability: 21.860914 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.819

Product Information

• Purity: 95%