6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 261735
• Molecular Formular: C8H7F3N2O
• Molecular Mass: 204.1491896
• Monoisotopic Mass: 204.05104751
• SMILES: c1(cc(n[nH]c1=O)C1CC1)C(F)(F)F
• Canonical SMILES: O=c1[nH]nc(cc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C8H7F3N2O/c9-8(10,11)5-3-6(4-1-2-4)12-13-7(5)14/h3-4H,1-2H2,(H,13,14)
• InChIKey: MJWXOHWAAFYMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-cyclopropyl-4-(trifluoromethyl)-2H-pyridazin-3-one
• Synonyms: 6-cyclopropyl-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD08447540
• PubChem SID: 164317645
• PubChem CID: 12170154

CALCULATED PROPERTIES

• Acid pKa: 8.230594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2421614
• LogD (pH = 7.4): 1.190299
• Log P: 1.2428762
• Molar Refractivity: 43.1262 cm^3
• Polarizability: 15.286162 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%