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

• ChemBase ID: 814808
• Molecular Formular: C7H8BNO5
• Molecular Mass: 196.95312
• Monoisotopic Mass: 197.04955276
• SMILES: OC(=O)c1c(ccc(n1)OC)B(O)O
• Canonical SMILES: COc1ccc(c(n1)C(=O)O)B(O)O
• InChI: InChI=1S/C7H8BNO5/c1-14-5-3-2-4(8(12)13)6(9-5)7(10)11/h2-3,12-13H,1H3,(H,10,11)
• InChIKey: WBJZCJRDYNSUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dihydroxyboranyl)-6-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)-6-methoxypyridine-2-carboxylic acid
• Synonyms: 3-borono-6-methoxypicolinic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 3.3618016
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4926239
• LogD (pH = 7.4): -2.8800752
• Log P: 0.6888
• Molar Refractivity: 42.1075 cm^3
• Polarizability: 17.643171 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%