(6-acetamidopyridin-3-yl)boronic acid

• ChemBase ID: 290817
• Molecular Formular: C7H9BN2O3
• Molecular Mass: 179.96896
• Monoisotopic Mass: 180.07062256
• SMILES: CC(=O)Nc1ccc(B(O)O)cn1
• Canonical SMILES: CC(=O)Nc1ccc(cn1)B(O)O
• InChI: InChI=1S/C7H9BN2O3/c1-5(11)10-7-3-2-6(4-9-7)8(12)13/h2-4,12-13H,1H3,(H,9,10,11)
• InChIKey: RCNAHNBBRFXANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-acetamidopyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-acetamidopyridin-3-ylboronic acid
• Synonyms: (6-Acetamidopyridin-3-yl)boronic acid

Database IDs

• CAS Number: 947533-21-3
• PubChem SID: 180676348
• PubChem CID: 45158888

CALCULATED PROPERTIES

• Acid pKa: 8.429397
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35049725
• LogD (pH = 7.4): 0.31338343
• Log P: 0.352
• Molar Refractivity: 43.6231 cm^3
• Polarizability: 17.564093 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%