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

• ChemBase ID: 814735
• Molecular Formular: C7H8BNO4
• Molecular Mass: 180.95372
• Monoisotopic Mass: 181.05463814
• SMILES: OC(=O)c1cc(cc(n1)C)B(O)O
• Canonical SMILES: Cc1cc(cc(n1)C(=O)O)B(O)O
• InChI: InChI=1S/C7H8BNO4/c1-4-2-5(8(12)13)3-6(9-4)7(10)11/h2-3,12-13H,1H3,(H,10,11)
• InChIKey: UUPVYMRENRQUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 0.74648744
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4787567
• LogD (pH = 7.4): -3.041066
• Log P: 0.4135
• Molar Refractivity: 39.9223 cm^3
• Polarizability: 16.825274 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%