(2-methylpyridin-3-yl)boronic acid hydrochloride

• ChemBase ID: 92638
• Molecular Formular: C6H9BClNO2
• Molecular Mass: 173.40516
• Monoisotopic Mass: 173.04148661
• SMILES: n1c(c(ccc1)B(O)O)C.Cl
• Canonical SMILES: OB(c1cccnc1C)O.Cl
• InChI: InChI=1S/C6H8BNO2.ClH/c1-5-6(7(9)10)3-2-4-8-5;/h2-4,9-10H,1H3;1H
• InChIKey: OAMCCRLFDPJOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyridin-3-yl)boronic acid hydrochloride
• IUPAC Traditional name: 2-methylpyridin-3-ylboronic acid hydrochloride
• Synonyms: 2-Picoline-3-boronic acid hydrochloride; 2-Methylpyridin-3-ylboronic acid hydrochloride; 2-PICOLINE-3-BORONIC ACID HCL

Database IDs

• CAS Number: 1072952-34-1
• MDL Number: MFCD06659489
• PubChem SID: 162079336
• PubChem CID: 44119808

CALCULATED PROPERTIES

• Acid pKa: 8.478282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.423631
• LogD (pH = 7.4): 0.46263254
• Log P: 0.4985
• Molar Refractivity: 33.0381 cm^3
• Polarizability: 14.403293 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%