3-(dihydroxyboranyl)pyridine-4-carboxylic acid

• ChemBase ID: 803382
• Molecular Formular: C6H6BNO4
• Molecular Mass: 166.92714
• Monoisotopic Mass: 167.03898808
• SMILES: OC(=O)c1c(cncc1)B(O)O
• Canonical SMILES: OB(c1cnccc1C(=O)O)O
• InChI: InChI=1S/C6H6BNO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h1-3,11-12H,(H,9,10)
• InChIKey: NHHWTGRSSOPFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dihydroxyboranyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)pyridine-4-carboxylic acid
• Synonyms: 3-BORONOISONICOTINIC ACID

Database IDs

• CAS Number: 1072946-05-4

CALCULATED PROPERTIES

• Acid pKa: 3.528545
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1391995
• LogD (pH = 7.4): -3.6739726
• Log P: -0.1562
• Molar Refractivity: 35.7028 cm^3
• Polarizability: 15.073661 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%