2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 5841
• 分子式: C10H19N5S
• 平均质量: 241.35636
• 单一同位素质量: 241.13611663
• SMILES: n1c(SC)nc(NC(C)(C)C)nc1NCC
• Canonical SMILES: CCNc1nc(SC)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)
• InChIKey: IROINLKCQGIITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: shortstop
• 别名: 特丁净; 特丁净 溶液; N2-(1,1-Dimethylethyl)-N4-ethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine; 2-Ethylamino-4-methylthio-6-tert-butylamino-1,3,5-triazine; 2-Methylthio-4-ethylamino-6-tert-butylamino-s-triazine; A 1866; Clarosan; GS 14260; Igran; Igran 50; Igran 500; Prebane; Saterb; Terbutrex; Terbutryne; tert-Butryn; Terbutryn; 2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE; Terbutryn; Terbutryn solution

登记号

• CAS号: 886-50-0
• EC号: 200-835-2; 212-950-5
• MDL号: MFCD00128025
• Beilstein号: 611817
• PubChem SID: 99444686; 24899199; 24869233; 24869504; 160969268
• PubChem CID: 13450

理论计算性质

JChem

• Acid pKa: 14.30665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4621172
• LogD (pH = 7.4): 2.8678322
• Log P: 2.876631
• 摩尔折射率: 74.0603 cm^3
• 极化性: 25.899733 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.65
• LOG S: -3.85
• 溶解度: 3.40e-02 g/l

分子性质

理化性质

• 闪点: 2 °C; 35.6 °F

安全信息

• RTECS编号: XY4725000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1648; 3077
• 德国WGK号: 2
• 联合国危险货物等级: 3; 9
• 联合国危险货物包装类别(PG): 2; 3
• 危险公开号: 11-20/21/22-36; 36-50/53
• 安全公开号: 16-36/37; 26-60-61
• GHS危险品标识: GHS02; GHS07; GHS09
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H302-H312-H319-H332; H319-H400
• GHS警示性声明: P210-P280-P305 + P351 + P338; P273-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2; UN 3077 9/PG 3
• 保存温度: 2-8°C

产品相关信息

• 浓度: 100 ng/μL in acetonitrile
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 1000 mg
• Empirical Formula (Hill Notation): C10H19N5S

详细说明

DrugBank - DB08215

Drug information: experimental

Sigma Aldrich - 45904

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

Sigma Aldrich - 45677

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

Toronto Research Chemicals - T109950

A triazine herbicide.

参考文献

• Campanella, L., et al.: Water Res., 35, 69 (2001)
• Kwok, A., et al.: Plant Physiol., 131, 1681 (2001)
• Adler, N., et al.: Environ. Toxicol. Chem., 26, 297 (2001)