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

• ChemBase ID: 77835
• Molecular Formular: C10H7ClN2O
• Molecular Mass: 206.62838
• Monoisotopic Mass: 206.02469053
• SMILES: n1c(c2ccccc2)cc(c(=O)[nH]1)Cl
• Canonical SMILES: Clc1cc(n[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C10H7ClN2O/c11-8-6-9(12-13-10(8)14)7-4-2-1-3-5-7/h1-6H,(H,13,14)
• InChIKey: QYHNHMDPPWHIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104384
• PubChem CID: 13163245

CALCULATED PROPERTIES

• Acid pKa: 9.008621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0205486
• LogD (pH = 7.4): 2.011321
• Log P: 2.0206683
• Molar Refractivity: 55.4947 cm^3
• Polarizability: 20.504015 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant