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

• ChemBase编号: 158103
• 分子式: C10H11N5O
• 平均质量: 217.22724
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: endeavor; 6-methyl-4-[(pyridin-3-ylmethylidene)amino]-2,5-dihydro-1,2,4-triazin-3-one
• 别名: 吡蚜酮; 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

登记号

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

理论计算性质

• Acid pKa: 11.395933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.014630269
• LogD (pH = 7.4): 0.04212355
• Log P: 0.042527713
• 摩尔折射率: 59.0743 cm^3
• 极化性: 21.731884 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: >230 °C; >446 °F

安全信息

• RTECS编号: XZ3018620
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 40-52/53
• 安全公开号: 36/37-61
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H332-H351-H412
• GHS警示性声明: P273-P281
• 个人保护装置: 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

产品相关信息

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

详细说明

Sigma Aldrich - 46119

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - P840350

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

参考文献

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