6-(furan-2-yl)-4-(trifluoromethyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 280100
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1(cc(n[nH]c1=O)c1occc1)C(F)(F)F
• Canonical SMILES: O=c1[nH]nc(cc1C(F)(F)F)c1ccco1
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)5-4-6(13-14-8(5)15)7-2-1-3-16-7/h1-4H,(H,14,15)
• InChIKey: ICMKLFRYFIAQOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447535
• PubChem SID: 180665631
• PubChem CID: 12170158

CALCULATED PROPERTIES

• Acid pKa: 7.787564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.178128
• LogD (pH = 7.4): 1.0508188
• Log P: 1.1801068
• Molar Refractivity: 48.3839 cm^3
• Polarizability: 17.00987 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%