[5-(acetamidomethyl)pyridin-3-yl]boronic acid

• ChemBase ID: 807164
• Molecular Formular: C8H11BN2O3
• Molecular Mass: 193.99554
• Monoisotopic Mass: 194.08627262
• SMILES: B(O)(O)c1cncc(c1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1cncc(c1)B(O)O
• InChI: InChI=1S/C8H11BN2O3/c1-6(12)11-4-7-2-8(9(13)14)5-10-3-7/h2-3,5,13-14H,4H2,1H3,(H,11,12)
• InChIKey: IUJUCLWECOBMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(acetamidomethyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-(acetamidomethyl)pyridin-3-ylboronic acid
• Synonyms: (5-[(ACETYLAMINO)METHYL]PYRIDIN-3-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.3536415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7337606
• LogD (pH = 7.4): -0.77396315
• Log P: -0.7283
• Molar Refractivity: 46.3638 cm^3
• Polarizability: 19.398413 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%