(6-methoxy-4-methylpyridin-3-yl)boronic acid

• ChemBase ID: 293485
• Molecular Formular: C7H10BNO3
• Molecular Mass: 166.9702
• Monoisotopic Mass: 167.07537359
• SMILES: COc1cc(C)c(cn1)B(O)O
• Canonical SMILES: COc1ncc(c(c1)C)B(O)O
• InChI: InChI=1S/C7H10BNO3/c1-5-3-7(12-2)9-4-6(5)8(10)11/h3-4,10-11H,1-2H3
• InChIKey: RLWTZURPSVMYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methoxy-4-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-methoxy-4-methylpyridin-3-ylboronic acid
• Synonyms: 6-Methoxy-4-methylpyridin-3-ylboronic acid; 2-METHOXY-4-METHYL-PYRIDINE-5-BORONIC ACID

Database IDs

• CAS Number: 503184-35-8
• MDL Number: MFCD07368880
• PubChem SID: 180679016
• PubChem CID: 2763083

CALCULATED PROPERTIES

• Acid pKa: 8.60024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2398608
• LogD (pH = 7.4): 1.2145698
• Log P: 1.241
• Molar Refractivity: 40.2645 cm^3
• Polarizability: 16.94181 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%