(5-fluoro-2-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 99735
• Molecular Formular: C6H7BFNO3
• Molecular Mass: 170.9340832
• Monoisotopic Mass: 171.05030171
• SMILES: n1c(c(cc(c1)F)B(O)O)OC
• Canonical SMILES: COc1ncc(cc1B(O)O)F
• InChI: InChI=1S/C6H7BFNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3,10-11H,1H3
• InChIKey: ASPZNHZSIQDSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-2-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-fluoro-2-methoxypyridin-3-ylboronic acid
• Synonyms: 5-Fluoro-2-methoxypyridine-3-boronic acid 98%; 5-FLUORO-2-METHOXYPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 957120-32-0
• MDL Number: MFCD07368239
• PubChem SID: 162085986
• PubChem CID: 44717691

CALCULATED PROPERTIES

• Acid pKa: 7.8948364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9115631
• LogD (pH = 7.4): 0.7932005
• Log P: 0.9133
• Molar Refractivity: 35.4397 cm^3
• Polarizability: 14.9658375 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88°C

Safety Information

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

Product Information

• Purity: 98%