4-chloro-5-methoxy-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 79292
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: n1(c(=O)c(c(cn1)OC)Cl)C
• Canonical SMILES: COc1cnn(c(=O)c1Cl)C
• InChI: InChI=1S/C6H7ClN2O2/c1-9-6(10)5(7)4(11-2)3-8-9/h3H,1-2H3
• InChIKey: OGHGGBMXRUJBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-5-methoxy-2-methylpyridazin-3-one
• Synonyms: 4-chloro-5-methoxy-2-methyl-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 14628-57-0
• MDL Number: MFCD00067854
• PubChem SID: 162044055
• PubChem CID: 2774938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19749203
• LogD (pH = 7.4): 0.19749203
• Log P: 0.19749203
• Molar Refractivity: 42.3675 cm^3
• Polarizability: 15.427047 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%