(6-bromo-2,4-dimethylpyridin-3-yl)boronic acid

• ChemBase ID: 296464
• Molecular Formular: C7H9BBrNO2
• Molecular Mass: 229.86686
• Monoisotopic Mass: 228.99097093
• SMILES: B(c1c(cc(nc1C)Br)C)(O)O
• Canonical SMILES: Brc1cc(C)c(c(n1)C)B(O)O
• InChI: InChI=1S/C7H9BBrNO2/c1-4-3-6(9)10-5(2)7(4)8(11)12/h3,11-12H,1-2H3
• InChIKey: GXXITYQLWOMIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2,4-dimethylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-bromo-2,4-dimethylpyridin-3-ylboronic acid
• Synonyms: 6-Bromo-2,4-dimethylpyridine-3-boronic acid; 6-溴-2,4-二甲基吡啶-3-硼酸

Database IDs

• CAS Number: 1072944-23-0
• MDL Number: MFCD09037491
• PubChem SID: 180681995
• PubChem CID: 44755186

CALCULATED PROPERTIES

• Acid pKa: 8.518506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1543891
• LogD (pH = 7.4): 2.123302
• Log P: 2.155
• Molar Refractivity: 46.5443 cm^3
• Polarizability: 19.101398 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 145°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%