(pyridin-3-yl)boronic acid hydrochloride

• ChemBase ID: 32915
• Molecular Formular: C5H7BClNO2
• Molecular Mass: 159.37858
• Monoisotopic Mass: 159.02583655
• SMILES: c1c(cccn1)B(O)O.Cl
• Canonical SMILES: OB(c1cccnc1)O.Cl
• InChI: InChI=1S/C5H6BNO2.ClH/c8-6(9)5-2-1-3-7-4-5;/h1-4,8-9H;1H
• InChIKey: QIXCETIHXIFXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-yl)boronic acid hydrochloride
• IUPAC Traditional name: pyridin-3-ylboronic acid hydrochloride
• Synonyms: Pyridine-3-boronic acid hydrochloride; PYRIDINE-3-BORONIC ACID HCL

Database IDs

• CAS Number: 1692-25-7
• MDL Number: MFCD04112572
• PubChem SID: 160996222
• PubChem CID: 44754929

CALCULATED PROPERTIES

• Acid pKa: 8.380423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31800184
• LogD (pH = 7.4): 0.2847616
• Log P: 0.3279
• Molar Refractivity: 28.4466 cm^3
• Polarizability: 12.640589 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%