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

• ChemBase ID: 810294
• Molecular Formular: C11H15BN2O6
• Molecular Mass: 282.0576
• Monoisotopic Mass: 282.10231661
• SMILES: B(O)(O)c1cc(cc(c1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(cc(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C11H15BN2O6/c1-11(2,3)20-10(15)13-8-4-7(12(16)17)5-9(6-8)14(18)19/h4-6,16-17H,1-3H3,(H,13,15)
• InChIKey: JPHZIEFAMNBMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(tert-butoxy)carbonyl]amino}-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-5-nitrophenylboronic acid
• Synonyms: (3-BOC-AMINO-5-NITROPHENYL)BORONIC ACID

Database IDs

• CAS Number: 374595-05-8

CALCULATED PROPERTIES

• Acid pKa: 8.304544
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3773232
• LogD (pH = 7.4): 2.3272653
• Log P: 2.378
• Molar Refractivity: 67.2162 cm^3
• Polarizability: 26.618889 Å^3
• Polar Surface Area: 121.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%