(6-amino-2-methoxypyridin-3-yl)boronic acid

• ChemBase ID: 814800
• Molecular Formular: C6H9BN2O3
• Molecular Mass: 167.95826
• Monoisotopic Mass: 168.07062256
• SMILES: B(O)(O)c1c(nc(cc1)N)OC
• Canonical SMILES: COc1nc(N)ccc1B(O)O
• InChI: InChI=1S/C6H9BN2O3/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3,10-11H,1H3,(H2,8,9)
• InChIKey: GJQSICNHNLNERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-amino-2-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-amino-2-methoxypyridin-3-ylboronic acid
• Synonyms: 6-amino-2-methoxypyridin-3-ylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.429027
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6793288
• LogD (pH = 7.4): 0.65041673
• Log P: 0.6892
• Molar Refractivity: 40.2372 cm^3
• Polarizability: 16.346983 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%