(5-{[(tert-butoxy)carbonyl]amino}thiophen-3-yl)boronic acid

• ChemBase ID: 801553
• Molecular Formular: C9H14BNO4S
• Molecular Mass: 243.08776
• Monoisotopic Mass: 243.07365933
• SMILES: B(O)(O)c1cc(sc1)NC(=O)OC(C)(C)C
• Canonical SMILES: OB(c1csc(c1)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C9H14BNO4S/c1-9(2,3)15-8(12)11-7-4-6(5-16-7)10(13)14/h4-5,13-14H,1-3H3,(H,11,12)
• InChIKey: JWCSTSSEVZMQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[(tert-butoxy)carbonyl]amino}thiophen-3-yl)boronic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]thiophen-3-ylboronic acid
• Synonyms: 2-(TERT-BUTOXYCARBONYLAMINO)-THIOPHENE-4-BORONIC ACID

Database IDs

• CAS Number: 889451-13-2

CALCULATED PROPERTIES

• Acid pKa: 8.343409
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.017681
• LogD (pH = 7.4): 1.9716815
• Log P: 2.0183
• Molar Refractivity: 57.1614 cm^3
• Polarizability: 23.396929 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%