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

• ChemBase ID: 807165
• Molecular Formular: C11H17BN2O4
• Molecular Mass: 252.07468
• Monoisotopic Mass: 252.12813743
• SMILES: B(O)(O)c1cncc(c1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1cncc(c1)B(O)O
• InChI: InChI=1S/C11H17BN2O4/c1-11(2,3)18-10(15)14-6-8-4-9(12(16)17)7-13-5-8/h4-5,7,16-17H,6H2,1-3H3,(H,14,15)
• InChIKey: QPHNJNSTPOSZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({[(tert-butoxy)carbonyl]amino}methyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-{[(tert-butoxycarbonyl)amino]methyl}pyridin-3-ylboronic acid
• Synonyms: (5-([(TERT-BUTOXYCARBONYL)AMINO]METHYL)PYRIDIN-3-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.353594
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.72534496
• LogD (pH = 7.4): 0.6851322
• Log P: 0.7308
• Molar Refractivity: 61.793 cm^3
• Polarizability: 25.621208 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%