6-chloro-4-hydroxypyridine-3-carbaldehyde

• ChemBase ID: 814088
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1(c(cnc(c1)Cl)C=O)O
• Canonical SMILES: Oc1cc(Cl)ncc1C=O
• InChI: InChI=1S/C6H4ClNO2/c7-6-1-5(10)4(3-9)2-8-6/h1-3H,(H,8,10)
• InChIKey: QUTHIVPADSLFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-hydroxypyridine-3-carbaldehyde
• IUPAC Traditional name: 6-chloro-4-hydroxypyridine-3-carbaldehyde
• Synonyms: 6-chloro-4-hydroxynicotinaldehyde

Database IDs

• CAS Number: 1196152-22-3

CALCULATED PROPERTIES

• Acid pKa: 8.345585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6381265
• LogD (pH = 7.4): 1.5932068
• Log P: 1.6387323
• Molar Refractivity: 38.3321 cm^3
• Polarizability: 13.968149 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%