(4-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 91493
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: n1ccc(c(c1)B(O)O)OC
• Canonical SMILES: COc1ccncc1B(O)O
• InChI: InChI=1S/C6H8BNO3/c1-11-6-2-3-8-4-5(6)7(9)10/h2-4,9-10H,1H3
• InChIKey: YUTPAZKVEOJQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 4-methoxypyridin-3-ylboronic acid
• Synonyms: 3-Borono-4-methoxypyridine; 4-Methoxypyridine-3-boronic acid; (4-Methoxypyridin-3-yl)boronic acid; 4-METHOXY-3-PYRIDINEBORONIC ACID; (4-Methoxypyridin-3-yl)boronic acid hydrochloride

Database IDs

• CAS Number: 355004-67-0
• MDL Number: MFCD04113800; MFCD01114676
• PubChem SID: 162078192
• PubChem CID: 2762556

CALCULATED PROPERTIES

• Acid pKa: 8.064049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18114504
• LogD (pH = 7.4): -0.016977588
• Log P: 0.0752
• Molar Refractivity: 34.9098 cm^3
• Polarizability: 15.180606 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.358

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Store at -20oC

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl