ethyl 2-amino-4-tert-butylthiophene-3-carboxylate

• ChemBase ID: 273879
• Molecular Formular: C11H17NO2S
• Molecular Mass: 227.32318
• Monoisotopic Mass: 227.09799979
• SMILES: c1(c(csc1N)C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)scc1C(C)(C)C
• InChI: InChI=1S/C11H17NO2S/c1-5-14-10(13)8-7(11(2,3)4)6-15-9(8)12/h6H,5,12H2,1-4H3
• InChIKey: IWVRKUNQDJPEOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-tert-butylthiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-tert-butylthiophene-3-carboxylate
• Synonyms: ethyl 2-amino-4-tert-butylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD04973952
• PubChem SID: 164329789
• PubChem CID: 2756381

CALCULATED PROPERTIES

• Log P: 3.646099
• Molar Refractivity: 62.4639 cm^3
• Polarizability: 23.694035 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.821629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.646099
• LogD (pH = 7.4): 3.646099

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 4.218

Product Information

• Purity: 95%