5-chloro-2-hydroxypyridine-3-carbaldehyde

• ChemBase ID: 801198
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1c(c(ncc1Cl)O)C=O
• Canonical SMILES: O=Cc1cc(Cl)cnc1O
• InChI: InChI=1S/C6H4ClNO2/c7-5-1-4(3-9)6(10)8-2-5/h1-3H,(H,8,10)
• InChIKey: CTQHRVWXTUEGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxypyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-hydroxypyridine-3-carbaldehyde
• Synonyms: 5-CHLORO-2-HYDROXYNICOTINALDEHYDE

Database IDs

• CAS Number: 614732-03-5

CALCULATED PROPERTIES

• Acid pKa: 9.811962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0129914
• LogD (pH = 7.4): 2.0113578
• Log P: 2.0130126
• Molar Refractivity: 37.5843 cm^3
• Polarizability: 13.920368 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%