4-{[(tert-butoxy)carbonyl]amino}thiophene-3-carboxylic acid

• ChemBase ID: 799328
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: s1cc(c(c1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(Nc1cscc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H13NO4S/c1-10(2,3)15-9(14)11-7-5-16-4-6(7)8(12)13/h4-5H,1-3H3,(H,11,14)(H,12,13)
• InChIKey: XYOGFDWFZFHNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}thiophene-3-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]thiophene-3-carboxylic acid
• Synonyms: 4-tert-Butoxycarbonylamino-thiophene-3-carboxylic acid

Database IDs

• CAS Number: 108180-63-8

CALCULATED PROPERTIES

• Acid pKa: 3.4403822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27332145
• LogD (pH = 7.4): -1.0701225
• Log P: 2.3222318
• Molar Refractivity: 60.7122 cm^3
• Polarizability: 22.567608 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%