4-chloro-5-hydroxypyridine-3-carbaldehyde

• ChemBase ID: 815048
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1(c(cncc1O)C=O)Cl
• Canonical SMILES: O=Cc1cncc(c1Cl)O
• InChI: InChI=1S/C6H4ClNO2/c7-6-4(3-9)1-8-2-5(6)10/h1-3,10H
• InChIKey: QNBKOYDBDAOHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-hydroxypyridine-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-5-hydroxypyridine-3-carbaldehyde
• Synonyms: 4-chloro-5-hydroxynicotinaldehyde

Database IDs

• CAS Number: 1060804-55-8

CALCULATED PROPERTIES

• Acid pKa: 6.759406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.742628
• LogD (pH = 7.4): 0.080244504
• Log P: 0.7685551
• Molar Refractivity: 37.2708 cm^3
• Polarizability: 13.940668 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%