5-chloro-4-iodo-1,2-dihydropyridin-2-one

• ChemBase ID: 164356
• Molecular Formular: C5H3ClINO
• Molecular Mass: 255.44089
• Monoisotopic Mass: 254.8947894
• SMILES: c1(c[nH]c(=O)cc1I)Cl
• Canonical SMILES: Clc1c[nH]c(=O)cc1I
• InChI: InChI=1S/C5H3ClINO/c6-3-2-8-5(9)1-4(3)7/h1-2H,(H,8,9)
• InChIKey: XGUZXMHAZKSDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-iodo-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-4-iodo-1H-pyridin-2-one
• Synonyms: 5-Chloro-4-iodo-2(1H)-pyridinone

Database IDs

• CAS Number: 1125410-07-2
• PubChem SID: 162258491
• PubChem CID: 45588195

CALCULATED PROPERTIES

• Acid pKa: 8.9518385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3588187
• LogD (pH = 7.4): 1.3483218
• Log P: 1.3589545
• Molar Refractivity: 46.0354 cm^3
• Polarizability: 17.158142 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C367285

Substituted pyrimidines and pyridines are used in the compositions for the treatment of acute, inflammatory and neuropathic pain, dental pain, general headache, etc.

REFERENCES

• Nishimura, T., et al.: Bioorg. Med. Chem., 03, 137 (2009)