methyl 4-{[(tert-butoxy)carbonyl]amino}thiophene-3-carboxylate

• ChemBase ID: 66559
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: c1c(c(cs1)NC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cscc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H15NO4S/c1-11(2,3)16-10(14)12-8-6-17-5-7(8)9(13)15-4/h5-6H,1-4H3,(H,12,14)
• InChIKey: XLHBETGJNREXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(tert-butoxy)carbonyl]amino}thiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-[(tert-butoxycarbonyl)amino]thiophene-3-carboxylate
• Synonyms: Methyl 4-Boc-aminothiophene-3-carboxylate

Database IDs

• CAS Number: 161940-20-1
• PubChem SID: 162032296
• PubChem CID: 10753631

CALCULATED PROPERTIES

• Acid pKa: 11.978229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6681256
• LogD (pH = 7.4): 2.668115
• Log P: 2.6681259
• Molar Refractivity: 65.4813 cm^3
• Polarizability: 24.624752 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%