6-chloro-4-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 291774
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: Cc1cc(Cl)n[nH]c1=O
• Canonical SMILES: Cc1cc(Cl)n[nH]c1=O
• InChI: InChI=1S/C5H5ClN2O/c1-3-2-4(6)7-8-5(3)9/h2H,1H3,(H,8,9)
• InChIKey: VCFUTDUJFGHTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-chloro-4-methyl-2H-pyridazin-3-one
• Synonyms: 6-Chloro-4-methylpyridazin-3(2H)-one

Database IDs

• CAS Number: 1834-27-1
• MDL Number: MFCD13659416
• PubChem SID: 180677305
• PubChem CID: 164886

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.5306298
• Log P: 0.53452367
• Molar Refractivity: 35.1019 cm^3
• Polarizability: 12.85011 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.39237
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5344744

PROPERTIES

Product Information

• Purity: 95+%