[5-amino-6-(methoxycarbonyl)pyridin-3-yl]boronic acid

• ChemBase ID: 801956
• Molecular Formular: C7H9BN2O4
• Molecular Mass: 195.96836
• Monoisotopic Mass: 196.06553718
• SMILES: B(O)(O)c1cc(c(nc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ncc(cc1N)B(O)O
• InChI: InChI=1S/C7H9BN2O4/c1-14-7(11)6-5(9)2-4(3-10-6)8(12)13/h2-3,12-13H,9H2,1H3
• InChIKey: CITBHQNLNDOHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-amino-6-(methoxycarbonyl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 5-amino-6-(methoxycarbonyl)pyridin-3-ylboronic acid
• Synonyms: 3-AMINO-2-(METHOXYCARBONYL)PYRIDINE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.22366
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14055821
• LogD (pH = 7.4): 0.08096432
• Log P: 0.1414
• Molar Refractivity: 44.8003 cm^3
• Polarizability: 18.303268 Å^3
• Polar Surface Area: 105.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%