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

• ChemBase ID: 802037
• Molecular Formular: C11H17BN2O4
• Molecular Mass: 252.07468
• Monoisotopic Mass: 252.12813743
• SMILES: B(O)(O)c1cc(ncc1)CNC(=O)OC(C)(C)C
• Canonical SMILES: OB(c1ccnc(c1)CNC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C11H17BN2O4/c1-11(2,3)18-10(15)14-7-9-6-8(12(16)17)4-5-13-9/h4-6,16-17H,7H2,1-3H3,(H,14,15)
• InChIKey: ZRLJRAMQSKEURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({[(tert-butoxy)carbonyl]amino}methyl)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 2-{[(tert-butoxycarbonyl)amino]methyl}pyridin-4-ylboronic acid
• Synonyms: 2-(BOC-AMINOMETHYL)PYRIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.527331
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.88063264
• LogD (pH = 7.4): 0.85002095
• Log P: 0.8811
• Molar Refractivity: 61.2708 cm^3
• Polarizability: 25.622576 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%