ethyl 2-amino-4-(propan-2-yl)thiophene-3-carboxylate

• ChemBase ID: 273696
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: c1(c(csc1N)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1C(C)C
• InChI: InChI=1S/C10H15NO2S/c1-4-13-10(12)8-7(6(2)3)5-14-9(8)11/h5-6H,4,11H2,1-3H3
• InChIKey: YJQXDJCAPDKLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-(propan-2-yl)thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-isopropylthiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4-(propan-2-yl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD00816867
• PubChem SID: 164329606
• PubChem CID: 2756460

CALCULATED PROPERTIES

• Acid pKa: 17.844067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.346052
• LogD (pH = 7.4): 3.346052
• Log P: 3.346052
• Molar Refractivity: 57.9888 cm^3
• Polarizability: 21.860716 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.819

Product Information

• Purity: 95%