4-tert-butyl 3-methyl 2-aminothiophene-3,4-dicarboxylate

• ChemBase ID: 287655
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: C(=O)(OC(C)(C)C)c1csc(c1C(=O)OC)N
• Canonical SMILES: COC(=O)c1c(N)scc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO4S/c1-11(2,3)16-9(13)6-5-17-8(12)7(6)10(14)15-4/h5H,12H2,1-4H3
• InChIKey: WQARIMOWOAPKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl 3-methyl 2-aminothiophene-3,4-dicarboxylate
• IUPAC Traditional name: 4-tert-butyl 3-methyl 2-aminothiophene-3,4-dicarboxylate
• Synonyms: Methyl 4-Boc-aminothiophene-3-carboxylate

Database IDs

• CAS Number: 161940-20-1
• MDL Number: MFCD08275692
• PubChem SID: 180673186
• PubChem CID: 56923784

CALCULATED PROPERTIES

• Acid pKa: 16.984041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8016713
• LogD (pH = 7.4): 2.8016713
• Log P: 2.8016713
• Molar Refractivity: 64.8803 cm^3
• Polarizability: 24.62525 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%