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

• ChemBase ID: 243213
• Molecular Formular: C5H5F3N2O
• Molecular Mass: 166.1012096
• Monoisotopic Mass: 166.03539745
• SMILES: N1=C(C(F)(F)F)CCC(=O)N1
• Canonical SMILES: FC(C1=NNC(=O)CC1)(F)F
• InChI: InChI=1S/C5H5F3N2O/c6-5(7,8)3-1-2-4(11)10-9-3/h1-2H2,(H,10,11)
• InChIKey: IJGACGPBDXVCGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 628332-15-0
• MDL Number: MFCD13705400
• PubChem SID: 164299123
• PubChem CID: 49760652

CALCULATED PROPERTIES

• Acid pKa: 11.628157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71002877
• LogD (pH = 7.4): 0.7100063
• Log P: 0.71002907
• Molar Refractivity: 30.3776 cm^3
• Polarizability: 10.941296 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%; 95+%