3-{[(tert-butoxy)carbonyl]amino}thiophene-2-carboxylic acid

• ChemBase ID: 58071
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: s1c(c(cc1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(Nc1ccsc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H13NO4S/c1-10(2,3)15-9(14)11-6-4-5-16-7(6)8(12)13/h4-5H,1-3H3,(H,11,14)(H,12,13)
• InChIKey: QAXIGPOUDYLWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]thiophene-2-carboxylic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]thiophene-2-carboxylic acid; 3-[(tert-butoxycarbonyl)amino]-2-thiophenecarboxylic acid; 3-tert-Butoxycarbonylamino-thiophene-2-carboxylic acid

Database IDs

• CAS Number: 101537-64-8
• MDL Number: MFCD02682396
• PubChem SID: 162062834
• PubChem CID: 2756772

CALCULATED PROPERTIES

• Acid pKa: 3.248582
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22313718
• LogD (pH = 7.4): -0.9818262
• Log P: 2.4546711
• Molar Refractivity: 60.4963 cm^3
• Polarizability: 22.57282 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%