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

• ChemBase ID: 807232
• Molecular Formular: C6H9BN2O3
• Molecular Mass: 167.95826
• Monoisotopic Mass: 168.07062256
• SMILES: B(O)(O)c1cnc(c(c1)N)OC
• Canonical SMILES: COc1ncc(cc1N)B(O)O
• InChI: InChI=1S/C6H9BN2O3/c1-12-6-5(8)2-4(3-9-6)7(10)11/h2-3,10-11H,8H2,1H3
• InChIKey: SIAAGSWOGRZEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-6-methoxypyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-amino-6-methoxypyridin-3-ylboronic acid
• Synonyms: 5-AMINO-6-METHOXYPYRIDINE-3-BORONIC ACID

Database IDs

• CAS Number: 893440-50-1

CALCULATED PROPERTIES

• Acid pKa: 8.556142
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.009941631
• LogD (pH = 7.4): -0.03855144
• Log P: -0.0094
• Molar Refractivity: 39.9237 cm^3
• Polarizability: 16.347029 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%