methyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate

• ChemBase ID: 26386
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: c1(c(csc1N)c1ccc(C(C)(C)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H19NO2S/c1-16(2,3)11-7-5-10(6-8-11)12-9-20-14(17)13(12)15(18)19-4/h5-9H,17H2,1-4H3
• InChIKey: VJJSQHYNOYFKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(4-tert-butylphenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 350989-95-6
• MDL Number: MFCD01921957
• PubChem SID: 160989693
• PubChem CID: 874690

CALCULATED PROPERTIES

• LogD (pH = 5.5): 4.9365163
• LogD (pH = 7.4): 4.9365163
• Log P: 4.9365163
• Molar Refractivity: 82.8515 cm^3
• Polarizability: 32.78605 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.607038
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false