6-(4-fluorophenyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 256533
• Molecular Formular: C10H9FN2O
• Molecular Mass: 192.1896632
• Monoisotopic Mass: 192.06989114
• SMILES: N1=C(c2ccc(cc2)F)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)c1ccc(cc1)F
• InChI: InChI=1S/C10H9FN2O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6H2,(H,13,14)
• InChIKey: CKONBUGAZNEEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-(4-fluorophenyl)-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-(4-fluorophenyl)-4,5-dihydropyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD00975383
• PubChem SID: 164312443
• PubChem CID: 605878

CALCULATED PROPERTIES

• Acid pKa: 11.796444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.145005
• LogD (pH = 7.4): 1.1450003
• Log P: 1.1450158
• Molar Refractivity: 49.8498 cm^3
• Polarizability: 18.589897 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%