methyl 3-amino-5-tert-butylthiophene-2-carboxylate

• ChemBase ID: 81603
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: s1c(c(cc1C(C)(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(cc1N)C(C)(C)C
• InChI: InChI=1S/C10H15NO2S/c1-10(2,3)7-5-6(11)8(14-7)9(12)13-4/h5H,11H2,1-4H3
• InChIKey: WHJBGOQJMFAKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-tert-butylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-tert-butylthiophene-2-carboxylate
• Synonyms: Methyl 3-amino-5-(tert-butyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175137-03-8
• MDL Number: MFCD00068163
• PubChem SID: 162068722
• PubChem CID: 2777503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3881738
• LogD (pH = 7.4): 3.3881738
• Log P: 3.3881738
• Molar Refractivity: 58.1236 cm^3
• Polarizability: 21.853647 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%