6-methyl-4-[(E)-(pyridin-3-ylmethylidene)amino]-2,3,4,5-tetrahydro-1,2,4-triazin-3-one

• ChemBase ID: 158103
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: CC1=NNC(=O)N(C1)/N=C/c1cccnc1
• Canonical SMILES: CC1=NNC(=O)N(C1)/N=C/c1cccnc1
• InChI: InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)
• InChIKey: QHMTXANCGGJZRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-[(E)-(pyridin-3-ylmethylidene)amino]-2,3,4,5-tetrahydro-1,2,4-triazin-3-one; 6-methyl-4-[(pyridin-3-ylmethylidene)amino]-2,3,4,5-tetrahydro-1,2,4-triazin-3-one
• IUPAC Traditional name: endeavor; 6-methyl-4-[(pyridin-3-ylmethylidene)amino]-2,5-dihydro-1,2,4-triazin-3-one
• Synonyms: 4,5-Dihydro-6-methyl-4-[(E)-(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one; (E)-4,5-dihydro-6-methyl-4-[(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one; A 9364A; CGA 215944; Chess; Endeavor; Fulfill; Plenum; Pymetrozine; Pymetrozin; 吡蚜酮

Database IDs

• CAS Number: 123312-89-0
• MDL Number: MFCD01632346
• Beilstein Number: 7814151
• PubChem SID: 162252239; 24869823
• PubChem CID: 9576037

CALCULATED PROPERTIES

• Acid pKa: 11.395933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.014630269
• LogD (pH = 7.4): 0.04212355
• Log P: 0.042527713
• Molar Refractivity: 59.0743 cm^3
• Polarizability: 21.731884 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >230 °C; >446 °F

Safety Information

• RTECS: XZ3018620
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 40-52/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H332-H351-H412
• GHS Precautionary statements: P273-P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10H11N5O

DETAILS

Sigma Aldrich - 46119

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - P840350

Pymetrozine ia a pyridine azomethine antifeedant. Pymetrozine is used as insecticide.

REFERENCES

• Pennington, D., et al.: Environ. Sci. Technol., 39, 1119 (2005)
• Fenoll, J., et al.: Int. J. Food Sci. Technol., 44, 1034 (2005)