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

• ChemBase ID: 814799
• Molecular Formular: C6H9BN2O3
• Molecular Mass: 167.95826
• Monoisotopic Mass: 168.07062256
• SMILES: B(O)(O)c1nc(cc(c1)N)OC
• Canonical SMILES: COc1cc(N)cc(n1)B(O)O
• InChI: InChI=1S/C6H9BN2O3/c1-12-6-3-4(8)2-5(9-6)7(10)11/h2-3,10-11H,1H3,(H2,8,9)
• InChIKey: QBKYBCGVHMUOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 7.9657497
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6779286
• LogD (pH = 7.4): 0.5844032
• Log P: 0.6892
• Molar Refractivity: 40.2372 cm^3
• Polarizability: 16.34632 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%