(2-amino-6-methoxypyridin-4-yl)boronic acid

• ChemBase ID: 814802
• Molecular Formular: C6H9BN2O3
• Molecular Mass: 167.95826
• Monoisotopic Mass: 168.07062256
• SMILES: B(O)(O)c1cc(nc(c1)OC)N
• Canonical SMILES: COc1cc(cc(n1)N)B(O)O
• InChI: InChI=1S/C6H9BN2O3/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3,10-11H,1H3,(H2,8,9)
• InChIKey: SXZJQMUAVMVUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-amino-6-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-amino-6-methoxypyridin-4-ylboronic acid
• Synonyms: 2-amino-6-methoxypyridin-4-ylboronic acid

Database IDs

• CAS Number: 1225222-02-5

CALCULATED PROPERTIES

• Acid pKa: 8.500483
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.68847543
• LogD (pH = 7.4): 0.65620875
• Log P: 0.6892
• Molar Refractivity: 40.2372 cm^3
• Polarizability: 16.346735 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%