(5-fluoro-6-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 96937
• Molecular Formular: C6H7BFNO3
• Molecular Mass: 170.9340832
• Monoisotopic Mass: 171.05030171
• SMILES: n1c(c(cc(c1)B(O)O)F)OC
• Canonical SMILES: COc1ncc(cc1F)B(O)O
• InChI: InChI=1S/C6H7BFNO3/c1-12-6-5(8)2-4(3-9-6)7(10)11/h2-3,10-11H,1H3
• InChIKey: OCWTXKZPAZAQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-6-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-fluoro-6-methoxypyridin-3-ylboronic acid
• Synonyms: 3-Borono-5-fluoro-6-methoxypyridine; 5-Fluoro-6-methoxypyridine-3-boronic acid; (5-Fluoro-6-methoxypyridin-3-yl)boronic acid; 3-FLUORO-2-METHOXYPYRIDINE-5-BORONIC ACID

Database IDs

• CAS Number: 856250-60-7
• MDL Number: MFCD04112520
• PubChem SID: 162083581
• PubChem CID: 44717400

CALCULATED PROPERTIES

• Acid pKa: 8.381658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9127327
• LogD (pH = 7.4): 0.8704275
• Log P: 0.9133
• Molar Refractivity: 35.4397 cm^3
• Polarizability: 14.963716 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%; 98%