[2-(ethoxycarbonyl)pyridin-4-yl]boronic acid

• ChemBase ID: 803377
• Molecular Formular: C8H10BNO4
• Molecular Mass: 194.9803
• Monoisotopic Mass: 195.07028821
• SMILES: B(O)(O)c1cc(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccc(c1)B(O)O
• InChI: InChI=1S/C8H10BNO4/c1-2-14-8(11)7-5-6(9(12)13)3-4-10-7/h3-5,12-13H,2H2,1H3
• InChIKey: RUURJSHMPFVDQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(ethoxycarbonyl)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)pyridin-4-ylboronic acid
• Synonyms: 2-(ETHOXYCARBONYL)PYRIDINE-4-BORONIC ACID

Database IDs

• CAS Number: 794461-69-1

CALCULATED PROPERTIES

• Acid pKa: 8.390082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6165432
• LogD (pH = 7.4): 0.57501334
• Log P: 0.6171
• Molar Refractivity: 44.8485 cm^3
• Polarizability: 18.960371 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%