2-chloro-3-hydroxypyridine-4-carbaldehyde

• ChemBase ID: 814086
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1(c(c(ncc1)Cl)O)C=O
• Canonical SMILES: O=Cc1ccnc(c1O)Cl
• InChI: InChI=1S/C6H4ClNO2/c7-6-5(10)4(3-9)1-2-8-6/h1-3,10H
• InChIKey: LBSUQAMABHLSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxypyridine-4-carbaldehyde
• IUPAC Traditional name: 2-chloro-3-hydroxypyridine-4-carbaldehyde
• Synonyms: 2-chloro-3-hydroxyisonicotinaldehyde

Database IDs

• CAS Number: 1196145-81-9

CALCULATED PROPERTIES

• Acid pKa: 6.290996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5754058
• LogD (pH = 7.4): 0.62160265
• Log P: 1.6387323
• Molar Refractivity: 38.3321 cm^3
• Polarizability: 13.985264 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%