methyl 3-amino-5-(4-tert-butylphenyl)thiophene-2-carboxylate

• ChemBase ID: 91935
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: s1c(cc(c1C(=O)OC)N)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: COC(=O)c1sc(cc1N)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H19NO2S/c1-16(2,3)11-7-5-10(6-8-11)13-9-12(17)14(20-13)15(18)19-4/h5-9H,17H2,1-4H3
• InChIKey: UFMSMLSNDDSQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-(4-tert-butylphenyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-(4-tert-butylphenyl)thiophene-2-carboxylate
• Synonyms: Methyl 3-amino-5-(4-tert-butylphenyl)thiophene-2-carboxylate 97%

Database IDs

• CAS Number: 175201-46-4
• MDL Number: MFCD00068155
• PubChem SID: 162078633
• PubChem CID: 2736791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.899666
• LogD (pH = 7.4): 4.899666
• Log P: 4.899666
• Molar Refractivity: 83.2598 cm^3
• Polarizability: 32.78247 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-158°C

Safety Information

• Storage Warning: Irritant