(3-methoxypyridin-4-yl)boronic acid

• ChemBase ID: 293296
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: COc1c(ccnc1)B(O)O
• Canonical SMILES: COc1cnccc1B(O)O
• InChI: InChI=1S/C6H8BNO3/c1-11-6-4-8-3-2-5(6)7(9)10/h2-4,9-10H,1H3
• InChIKey: CJMUIIBZOBKEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-methoxypyridin-4-ylboronic acid
• Synonyms: 3-Methoxypyridine-4-boronic acid

Database IDs

• CAS Number: 1008506-24-8
• MDL Number: MFCD06801698
• PubChem SID: 180678827
• PubChem CID: 46739019

CALCULATED PROPERTIES

• Acid pKa: 8.226612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07400221
• LogD (pH = 7.4): 0.015141569
• Log P: 0.0752
• Molar Refractivity: 34.9098 cm^3
• Polarizability: 15.184397 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%