3,6-dichloro-4-hydroxypyridine-2-carbaldehyde

• ChemBase ID: 92249
• Molecular Formular: C6H3Cl2NO2
• Molecular Mass: 191.99952
• Monoisotopic Mass: 190.9540837
• SMILES: n1c(cc(c(c1C=O)Cl)O)Cl
• Canonical SMILES: O=Cc1nc(Cl)cc(c1Cl)O
• InChI: InChI=1S/C6H3Cl2NO2/c7-5-1-4(11)6(8)3(2-10)9-5/h1-2H,(H,9,11)
• InChIKey: GVOYLPAEKUWUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-4-hydroxypyridine-2-carbaldehyde
• IUPAC Traditional name: 3,6-dichloro-4-hydroxypyridine-2-carbaldehyde
• Synonyms: 3,6-Dichloro-4-hydroxypyridine-2-carboxaldehyde

Database IDs

• MDL Number: MFCD01861988
• PubChem SID: 162078947
• PubChem CID: 2736000

CALCULATED PROPERTIES

• Acid pKa: 8.264825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2665913
• LogD (pH = 7.4): 2.2130942
• Log P: 2.2673202
• Molar Refractivity: 42.7517 cm^3
• Polarizability: 15.981194 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true