(6-methoxypyridin-3-yl)boronic acid hydrochloride

• ChemBase ID: 78466
• Molecular Formular: C6H9BClNO3
• Molecular Mass: 189.40456
• Monoisotopic Mass: 189.03640123
• SMILES: n1cc(ccc1OC)B(O)O.Cl
• Canonical SMILES: COc1ccc(cn1)B(O)O.Cl
• InChI: InChI=1S/C6H8BNO3.ClH/c1-11-6-3-2-5(4-8-6)7(9)10;/h2-4,9-10H,1H3;1H
• InChIKey: ONRXOFWLDRHAFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methoxypyridin-3-yl)boronic acid hydrochloride
• IUPAC Traditional name: 6-methoxypyridin-3-ylboronic acid hydrochloride
• Synonyms: 5-Borono-2-methoxypyridine hydrochloride; 6-Methoxypyridine-3-boronic acid hydrochloride 96%; (2-METHOXY-5-PYRIDINYL)BORONIC ACID HYDROCHLORIDE; 2-Methoxypyridine-5-boronic acid hydrochloride; 2-甲氧基吡啶-5-硼酸盐酸盐

Database IDs

• CAS Number: 370864-57-6
• MDL Number: MFCD04973740
• PubChem SID: 162043233
• PubChem CID: 22309456

CALCULATED PROPERTIES

• Acid pKa: 8.5298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77332336
• LogD (pH = 7.4): 0.7428904
• Log P: 0.7738
• Molar Refractivity: 35.2233 cm^3
• Polarizability: 15.184434 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C; 156-160°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• 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: 96%; 98%