[3-({[(tert-butoxy)carbonyl]amino}methyl)pyridin-4-yl]boronic acid

• ChemBase ID: 812436
• Molecular Formular: C11H17BN2O4
• Molecular Mass: 252.07468
• Monoisotopic Mass: 252.12813743
• SMILES: B(O)(O)c1c(cncc1)CNC(=O)OC(C)(C)C
• Canonical SMILES: OB(c1ccncc1CNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C11H17BN2O4/c1-11(2,3)18-10(15)14-7-8-6-13-5-4-9(8)12(16)17/h4-6,16-17H,7H2,1-3H3,(H,14,15)
• InChIKey: HKBZYJMXFLKZIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({[(tert-butoxy)carbonyl]amino}methyl)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 3-{[(tert-butoxycarbonyl)amino]methyl}pyridin-4-ylboronic acid
• Synonyms: 3-(BOC-AMINOMETHYL)-PYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 433969-29-0

CALCULATED PROPERTIES

• Acid pKa: 8.4578285
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7300342
• LogD (pH = 7.4): 0.6945426
• Log P: 0.7308
• Molar Refractivity: 61.793 cm^3
• Polarizability: 25.622042 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%