2,6-dichloro-3-hydroxypyridine-4-carboxylic acid

• ChemBase ID: 294154
• Molecular Formular: C6H3Cl2NO3
• Molecular Mass: 207.99892
• Monoisotopic Mass: 206.94899832
• SMILES: OC(=O)c1c(O)c(Cl)nc(Cl)c1
• Canonical SMILES: Clc1nc(Cl)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C6H3Cl2NO3/c7-3-1-2(6(11)12)4(10)5(8)9-3/h1,10H,(H,11,12)
• InChIKey: LOQNBXJKGZGLCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-hydroxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dichloro-3-hydroxypyridine-4-carboxylic acid
• Synonyms: 2,6-Dichloro-3-hydroxyisonicotinic acid

Database IDs

• CAS Number: 185422-96-2
• MDL Number: MFCD03411718
• PubChem SID: 180679685
• PubChem CID: 2762506

CALCULATED PROPERTIES

• Acid pKa: 3.2960098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22097923
• LogD (pH = 7.4): -1.0593306
• Log P: 2.4080346
• Molar Refractivity: 44.8704 cm^3
• Polarizability: 16.561092 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%