2-tert-butyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 57703
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: c1(c(sc(c1C)C(=O)OC(C)(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc(c1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H17NO4S/c1-6-7(10(14)16-5)9(13)18-8(6)11(15)17-12(2,3)4/h13H2,1-5H3
• InChIKey: MJNXDMVHOIXXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2-tert-butyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 2-tert-Butyl 4-methyl 5-amino-3-methylthiophene-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD02853940
• PubChem SID: 162062466
• PubChem CID: 2759764

CALCULATED PROPERTIES

• Acid pKa: 15.964312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4475322
• LogD (pH = 7.4): 3.4475322
• Log P: 3.4475322
• Molar Refractivity: 69.7056 cm^3
• Polarizability: 26.374718 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false