4,6-dichloro-1,2-dihydropyridin-2-one

• ChemBase ID: 294853
• Molecular Formular: C5H3Cl2NO
• Molecular Mass: 163.98942
• Monoisotopic Mass: 162.95916908
• SMILES: Clc1cc(Cl)cc(=O)[nH]1
• Canonical SMILES: Clc1cc(Cl)[nH]c(=O)c1
• InChI: InChI=1S/C5H3Cl2NO/c6-3-1-4(7)8-5(9)2-3/h1-2H,(H,8,9)
• InChIKey: JPCAMLFCVLYRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dichloro-1H-pyridin-2-one
• Synonyms: 4,6-Dichloropyridin-2(1H)-one

Database IDs

• CAS Number: 68963-75-7
• MDL Number: MFCD10698616
• PubChem SID: 180680384
• PubChem CID: 21758122

CALCULATED PROPERTIES

• Acid pKa: 8.09718
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1937982
• LogD (pH = 7.4): 1.1251236
• Log P: 1.1947695
• Molar Refractivity: 47.6117 cm^3
• Polarizability: 13.760047 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%