(6-bromo-5-methylpyridin-3-yl)boronic acid

• ChemBase ID: 32637
• Molecular Formular: C6H7BBrNO2
• Molecular Mass: 215.84028
• Monoisotopic Mass: 214.97532087
• SMILES: c1(c(cc(cn1)B(O)O)C)Br
• Canonical SMILES: OB(c1cnc(c(c1)C)Br)O
• InChI: InChI=1S/C6H7BBrNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3,10-11H,1H3
• InChIKey: IPCXBKSYMWZLBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-5-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-bromo-5-methylpyridin-3-ylboronic acid
• Synonyms: 2-Bromo-3-methylpyridine-5-boronic acid; 6-Bromo-5-methylpyridine-3-boronic acid; 2-Bromo-3-methylpyridine-5-boronic acid; 5-Borono-2-bromo-3-picoline; 6-Bromo-5-methylpyridine-3-boronic acid; 6-溴-5-甲基吡啶-3-硼酸

Database IDs

• CAS Number: 1003043-34-2
• MDL Number: MFCD08274468
• PubChem SID: 160995944
• PubChem CID: 17750219

CALCULATED PROPERTIES

• Acid pKa: 8.375843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9838178
• LogD (pH = 7.4): 1.9409779
• Log P: 1.9844
• Molar Refractivity: 41.9528 cm^3
• Polarizability: 17.367876 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 97%; 98%