4-(dihydroxyboranyl)pyridine-3-carboxylic acid

• ChemBase ID: 803383
• Molecular Formular: C6H6BNO4
• Molecular Mass: 166.92714
• Monoisotopic Mass: 167.03898808
• SMILES: OC(=O)c1c(ccnc1)B(O)O
• Canonical SMILES: OB(c1ccncc1C(=O)O)O
• InChI: InChI=1S/C6H6BNO4/c9-6(10)4-3-8-2-1-5(4)7(11)12/h1-3,11-12H,(H,9,10)
• InChIKey: NEHBKZHSXGNCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.6410627
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0212379
• LogD (pH = 7.4): -3.607602
• Log P: -0.1562
• Molar Refractivity: 35.7028 cm^3
• Polarizability: 15.074002 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%