4-chloro-5-hydroxypyridine-2-carbaldehyde

• ChemBase ID: 815046
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1(c(cnc(c1)C=O)O)Cl
• Canonical SMILES: O=Cc1ncc(c(c1)Cl)O
• InChI: InChI=1S/C6H4ClNO2/c7-5-1-4(3-9)8-2-6(5)10/h1-3,10H
• InChIKey: KBTCJZXYWFDZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-hydroxypyridine-2-carbaldehyde
• IUPAC Traditional name: 4-chloro-5-hydroxypyridine-2-carbaldehyde
• Synonyms: 4-chloro-5-hydroxypicolinaldehyde

Database IDs

• CAS Number: 1060804-51-4

CALCULATED PROPERTIES

• Acid pKa: 5.2097383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99256873
• LogD (pH = 7.4): -0.079816595
• Log P: 1.4430982
• Molar Refractivity: 36.8856 cm^3
• Polarizability: 13.933136 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%