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

• ChemBase ID: 77544
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1cc(c(OC)c(=O)n1Cc1ccccc1)Cl
• Canonical SMILES: COc1c(Cl)cnn(c1=O)Cc1ccccc1
• InChI: InChI=1S/C12H11ClN2O2/c1-17-11-10(13)7-14-15(12(11)16)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: GBVKANQQLBNAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-chloro-4-methoxy-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-benzyl-5-chloro-4-methoxypyridazin-3-one
• Synonyms: 2-Benzyl-5-chloro-4-methoxy-2H-pyridazin-3-one

Database IDs

• CAS Number: 77541-65-2
• MDL Number: MFCD00814069
• PubChem SID: 162042416
• PubChem CID: 13526213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9219651
• LogD (pH = 7.4): 1.9219651
• Log P: 1.9219651
• Molar Refractivity: 66.9801 cm^3
• Polarizability: 24.903261 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant