(5-methylpyridin-2-yl)boronic acid

• ChemBase ID: 88843
• Molecular Formular: C6H8BNO2
• Molecular Mass: 136.94422
• Monoisotopic Mass: 137.0648089
• SMILES: n1c(ccc(c1)C)B(O)O
• Canonical SMILES: Cc1ccc(nc1)B(O)O
• InChI: InChI=1S/C6H8BNO2/c1-5-2-3-6(7(9)10)8-4-5/h2-4,9-10H,1H3
• InChIKey: VDRIXWWGBDNWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylpyridin-2-yl)boronic acid
• IUPAC Traditional name: 5-methylpyridin-2-ylboronic acid
• Synonyms: 5-Picoline-2-boronic acid; 5-Methylpyridine-2-boronic acid 95%; 5-METHYLPYRIDINE-2-BORONIC ACID; 5-Methylpyridine-2-boronic acid; 5-甲基吡啶-2-硼酸

Database IDs

• CAS Number: 372963-49-0
• MDL Number: MFCD00674179
• PubChem SID: 162075741
• PubChem CID: 2762743

CALCULATED PROPERTIES

• Acid pKa: 8.123736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4921672
• LogD (pH = 7.4): 1.418871
• Log P: 1.4937
• Molar Refractivity: 33.8013 cm^3
• Polarizability: 14.407138 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 86-90°C

Safety Information

• Storage Warning: Irritant/Store below -20°C
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%