(pyridin-4-yl)boronic acid hydrochloride

• ChemBase ID: 77152
• Molecular Formular: C5H7BClNO2
• Molecular Mass: 159.37858
• Monoisotopic Mass: 159.02583655
• SMILES: n1ccc(cc1)B(O)O.Cl
• Canonical SMILES: OB(c1ccncc1)O.Cl
• InChI: InChI=1S/C5H6BNO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h1-4,8-9H;1H
• InChIKey: NCZXYQJUECNKAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-4-yl)boronic acid hydrochloride
• IUPAC Traditional name: pyridin-4-ylboronic acid hydrochloride
• Synonyms: Pyridine-4-boronic acid hydrochloride; Pyridine-4-boronic acid hydrochloride; 吡啶-4-硼酸盐酸盐

Database IDs

• CAS Number: 913835-65-1
• MDL Number: MFCD06201888
• PubChem SID: 162042026
• PubChem CID: 44118740

CALCULATED PROPERTIES

• Acid pKa: 8.55551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3270008
• LogD (pH = 7.4): 0.2987032
• Log P: 0.3279
• Molar Refractivity: 28.4466 cm^3
• Polarizability: 12.641157 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254°C; 340°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• 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%