6-chloro-5-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 289546
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: O=c1cc(C)c(Cl)n[nH]1
• Canonical SMILES: Cc1cc(=O)[nH]nc1Cl
• InChI: InChI=1S/C5H5ClN2O/c1-3-2-4(9)7-8-5(3)6/h2H,1H3,(H,7,9)
• InChIKey: UGDOVAWXAHZLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-chloro-5-methyl-2H-pyridazin-3-one
• Synonyms: 6-Chloro-5-methylpyridazin-3(2H)-one

Database IDs

• CAS Number: 1703-07-7
• PubChem SID: 180675077
• PubChem CID: 164871

CALCULATED PROPERTIES

• Acid pKa: 9.4212265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53447753
• LogD (pH = 7.4): 0.53087884
• Log P: 0.53452367
• Molar Refractivity: 35.1019 cm^3
• Polarizability: 12.850419 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%