4,5-dichloro-2-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 250398
• Molecular Formular: C10H4Cl2F3N3O
• Molecular Mass: 310.0594696
• Monoisotopic Mass: 308.96835178
• SMILES: n1(c(=O)c(c(cn1)Cl)Cl)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: Clc1cnn(c(=O)c1Cl)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C10H4Cl2F3N3O/c11-6-4-17-18(9(19)8(6)12)7-2-1-5(3-16-7)10(13,14)15/h1-4H
• InChIKey: IFVQWALTALBCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-2-[5-(trifluoromethyl)pyridin-2-yl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4,5-dichloro-2-[5-(trifluoromethyl)pyridin-2-yl]pyridazin-3-one
• Synonyms: 4,5-dichloro-2-[5-(trifluoromethyl)pyridin-2-yl]pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD07346327
• PubChem SID: 164306308
• PubChem CID: 7064019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9048657
• LogD (pH = 7.4): 2.9048667
• Log P: 2.9048667
• Molar Refractivity: 64.3481 cm^3
• Polarizability: 23.0142 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.606

Product Information

• Purity: 95%