5-chloro-2-oxo-1,2-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43236
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1(c(=O)[nH]cc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)c[nH]c1=O
• 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-oxo-1,2-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-2-oxo-1H-pyridine-3-carbaldehyde
• Synonyms: 5-Chloro-2-oxo-1,2-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD09972232
• PubChem SID: 162047999
• PubChem CID: 22248143

CALCULATED PROPERTIES

• Acid pKa: 9.495651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04595369
• LogD (pH = 7.4): -0.048988182
• Log P: -0.04591483
• Molar Refractivity: 37.9104 cm^3
• Polarizability: 13.801377 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265 °C; 263-265°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%