5-chloro-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43252
• Molecular Formular: C6H4ClNO2
• Molecular Mass: 157.55446
• Monoisotopic Mass: 156.99305605
• SMILES: c1(=O)c(cc(c[nH]1)C=O)Cl
• Canonical SMILES: O=Cc1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C6H4ClNO2/c7-5-1-4(3-9)2-8-6(5)10/h1-3H,(H,8,10)
• InChIKey: FGMJOLYLUIKTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-chloro-6-oxo-1H-pyridine-3-carbaldehyde
• Synonyms: 5-Chloro-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• CAS Number: 627501-18-2
• MDL Number: MFCD09607922
• PubChem SID: 162048015
• PubChem CID: 24213807

CALCULATED PROPERTIES

• Acid pKa: 9.501406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04595318
• LogD (pH = 7.4): -0.048947908
• Log P: -0.04591483
• Molar Refractivity: 37.9104 cm^3
• Polarizability: 13.808156 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257 °C; 255-257°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%