(5-bromo-2-{[(tert-butoxy)carbonyl]amino}pyridin-4-yl)boronic acid

• ChemBase ID: 801282
• Molecular Formular: C10H14BBrN2O4
• Molecular Mass: 316.94416
• Monoisotopic Mass: 316.02299934
• SMILES: B(O)(O)c1cc(ncc1Br)NC(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc(ncc1Br)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C10H14BBrN2O4/c1-10(2,3)18-9(15)14-8-4-6(11(16)17)7(12)5-13-8/h4-5,16-17H,1-3H3,(H,13,14,15)
• InChIKey: WNHXCZMWJKWILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-{[(tert-butoxy)carbonyl]amino}pyridin-4-yl)boronic acid
• IUPAC Traditional name: 5-bromo-2-[(tert-butoxycarbonyl)amino]pyridin-4-ylboronic acid
• Synonyms: 5-BROMO-2-[(TERT-BUTOXYCARBONYL)AMINO]PYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Log P: 2.6029
• Molar Refractivity: 66.6751 cm^3
• Polarizability: 26.722055 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.19949
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6020374
• LogD (pH = 7.4): 2.5392497

PROPERTIES

Product Information

• Purity: 98%