2-(dihydroxyboranyl)-6-methoxypyridine-4-carboxylic acid

• ChemBase ID: 814807
• Molecular Formular: C7H8BNO5
• Molecular Mass: 196.95312
• Monoisotopic Mass: 197.04955276
• SMILES: OC(=O)c1cc(nc(c1)OC)B(O)O
• Canonical SMILES: COc1nc(cc(c1)C(=O)O)B(O)O
• InChI: InChI=1S/C7H8BNO5/c1-14-6-3-4(7(10)11)2-5(9-6)8(12)13/h2-3,12-13H,1H3,(H,10,11)
• InChIKey: QFNPNVQGGJEECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dihydroxyboranyl)-6-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(dihydroxyboranyl)-6-methoxypyridine-4-carboxylic acid
• Synonyms: 2-borono-6-methoxyisonicotinic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 3.5579827
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.95235044
• LogD (pH = 7.4): -2.574398
• Log P: 0.9883
• Molar Refractivity: 42.793 cm^3
• Polarizability: 17.64007 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%