4-chloro-5-[(13C,2H3)methylamino]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 175650
• Molecular Formular: C12H9ClF3N3O
• Molecular Mass: 304.66022444
• Monoisotopic Mass: 304.0419791
• SMILES: c1(cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F)N[13CH3]
• Canonical SMILES: [13CH3]Nc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3/i1+1
• InChIKey: NVGOPFQZYCNLDU-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-[(^1^3C,^2H₃)methylamino]-2-[3-(trifluoromethyl)phenyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-5-[(^1^3C,^2H₃)methylamino]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
• Synonyms: 4-Chloro-5-(methylamino-13C,d3)-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone; 1-(3-Trifluoromethylphenyl)-4-(methylamino-13C,d3)-5-chloro-6-pyridazone; 4-Chloro-5-(methylamino-13C,d3)-2-(α,α,α-trifluoro-m-tolyl)-3(2H)-pyridazinone; H 9789-13C,d3; Predict-13C,d3; SAN 978938-13C,d3; Sandoz 9789-13C,d3; Solicam-13C,d3; Zorial-13C,d3; Norflurazon-13C,d3

Database IDs

• PubChem SID: 164231560
• PubChem CID: 71751211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4158711
• LogD (pH = 7.4): 2.4158711
• Log P: 2.4158711
• Molar Refractivity: 69.7997 cm^3
• Polarizability: 24.776003 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N684502

Labelled Norflurazon (N684500). Pesticide.

REFERENCES

• El-Nahhal, Y., et al.: J. Agric. Food Chem., 46, 3305 (1998)