2-chloro-5-(dihydroxyboranyl)pyridine-4-carboxylic acid

• ChemBase ID: 814080
• Molecular Formular: C6H5BClNO4
• Molecular Mass: 201.3722
• Monoisotopic Mass: 201.00001573
• SMILES: OC(=O)c1cc(ncc1B(O)O)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)B(O)O
• InChI: InChI=1S/C6H5BClNO4/c8-5-1-3(6(10)11)4(2-9-5)7(12)13/h1-2,12-13H,(H,10,11)
• InChIKey: OJPWCPPSIPYSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(dihydroxyboranyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-(dihydroxyboranyl)pyridine-4-carboxylic acid
• Synonyms: 5-borono-2-chloroisonicotinic acid

CALCULATED PROPERTIES

• Acid pKa: 3.4885976
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.274507
• LogD (pH = 7.4): -2.7926235
• Log P: 0.7325
• Molar Refractivity: 41.5689 cm^3
• Polarizability: 17.1065 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%