6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 5996
• Molecular Formular: C17H12ClFN2O2
• Molecular Mass: 330.7407832
• Monoisotopic Mass: 330.05713353
• SMILES: c1cccc(c1)Oc1c(ccc(c1F)Cc1ccc(=O)[nH]n1)Cl
• Canonical SMILES: Clc1ccc(c(c1Oc1ccccc1)F)Cc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
• InChIKey: NOVPOXGMADEKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[(4-chloro-2-fluoro-3-phenoxyphenyl)methyl]-2H-pyridazin-3-one
• Synonyms: 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one

Database IDs

• PubChem SID: 160969421; 99444850
• PubChem CID: 24875319

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3867035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.78447
• LogD (pH = 7.4): 3.7840796
• Log P: 3.784476
• Molar Refractivity: 86.4213 cm^3
• Polarizability: 32.416992 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.92
• LOG S: -5.06
• Solubility (Water): 2.89e-03 g/l

DETAILS

DrugBank - DB08379

Drug information: experimental