[2-(2,2-dimethylpropanamido)pyridin-3-yl]boronic acid

• ChemBase ID: 807241
• Molecular Formular: C10H15BN2O3
• Molecular Mass: 222.0487
• Monoisotopic Mass: 222.11757275
• SMILES: B(O)(O)c1c(nccc1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncccc1B(O)O
• InChI: InChI=1S/C10H15BN2O3/c1-10(2,3)9(14)13-8-7(11(15)16)5-4-6-12-8/h4-6,15-16H,1-3H3,(H,12,13,14)
• InChIKey: FNQFXQKJXANOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,2-dimethylpropanamido)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)pyridin-3-ylboronic acid
• Synonyms: 2-[(2,2-DIMETHYLPROPANOYL)AMINO]PYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 1036243-43-2

CALCULATED PROPERTIES

• Acid pKa: 8.1432495
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2054071
• LogD (pH = 7.4): 2.135908
• Log P: 2.2077
• Molar Refractivity: 57.3255 cm^3
• Polarizability: 23.062042 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%