6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 5041
• 分子式: C8H14ClN5
• 平均质量: 215.68326
• 单一同位素质量: 215.09377315
• SMILES: n1c(Cl)nc(nc1NCC)NC(C)C
• Canonical SMILES: CCNc1nc(NC(C)C)nc(n1)Cl
• InChI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
• InChIKey: MXWJVTOOROXGIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: atrazine
• 别名: 阿特拉津 溶液; 2-氯-4-乙氨基-6-异丙氨基-1,3,5-三嗪; 阿特拉津; 2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE; 2-CHLORO-4-ETHYLAMINO-6-ISOPROPYLAMINO-sym-TRIAZINE; Atrazine solution; 6-Chloro-N-ethyl-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine; 2-Chloro-4-(ethylamino)-6-(2-propylamino)-s-triazine; AAtrex; Gesamprim; Gesaprim; Atrazine; 250MG - Atrazine; 2-Chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine; Atrazine; 6-Chloro-N4-ethyl-N2-(prop-2-yl)-1,3,5-triazine-2,4-diamine; 2-Chloro-4-(ethylamino)-6-[(prop-2-yl)amino]-1,3,5-triazine; Atrazine; 6-Chloro-N4-ethyl-N2-isopropyl-1,3,5-triazine-2,4-diamine

登记号

• CAS号: 1912-24-9
• EC号: 200-659-6; 217-617-8
• MDL号: MFCD00041810
• Beilstein号: 612020
• PubChem SID: 24871790; 24899206; 24868787; 24862684; 160968473; 99443863; 24872608
• PubChem CID: 2256
• CHEBI ID: 15930
• CHEMBL: 15063
• Chemspider ID: 2169
• DrugBank ID: DB07392
• KEGG ID: C06551
• 美国药典/FDA物质标识码: QJA9M5H4IM
• 维基百科标题: Atrazine

理论计算性质

JChem

• Acid pKa: 14.479064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1954398
• LogD (pH = 7.4): 2.1975744
• Log P: 2.1976016
• 摩尔折射率: 62.2158 cm^3
• 极化性: 21.194159 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.7
• LOG S: -3.9
• 溶解度: 2.75e-02 g/l

分子性质

理化性质

• 溶解度: 7 mg/100 mL in water; Chloroform; DMSO; Methanol; Water
• 外观: colorless solid; White to Off-White Solid
• 熔点: 171-174°C; 171-174°C; 175°C
• 沸点: 200°C
• 闪点: -10 °C; 11 °C; 14 °F; 51.8 °F
• 密度: 1.187 gcm^-3

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Harmful
• RTECS编号: XY5600000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1230; 2398
• 德国WGK号: 1; 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-23/24/25-39/23/24/25; 11-38-52/53; 43-48/22-50/53; R:20/22-36-40-43
• 安全公开号: 16-61; 36/37-60-61; 7-16-36/37-45; S:46-36/37
• GHS危险品标识: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS警示词: Danger; Warning
• GHS危险声明: H225-H301-H311-H331-H370; H225-H315-H412; H317-H373-H410
• GHS警示性声明: P210-P260-P280-P301 + P310-P311; P210-P273; P273-P280-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2; UN 2398 3/PG 2
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: mouse ... Esr1(13982)

产品相关信息

• 浓度: 100 ng/μL in methanol; 1000 μg/mL in methyl tert-butyl ether
• 级别: analytical standard; certified reference material; PESTANAL®, analytical standard; TraceCERT®
• 包装: ampule of 1 mL; ampule of 100 mg
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C8H14ClN5

详细说明

MP Biomedicals - 05203806

MP Biomedicals Rare Chemical collection

DrugBank - DB07392

Drug information: experimental

Sigma Aldrich - 31212

General description
用于 Supelco MIP SPE 滤筒的标准品。更多信息，请参阅 Supelco 文献 T407075 和 T706023。
法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 90935

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 45330

General description
用于 Supelco MIP SPE 滤筒的标准品。更多信息，请参阅 Supelco 文献 T407075 和 T706023。
法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - A794600

Selective herbicide. Potential symptoms of overexposure are irritation of eyes and skin; dermatitis, skin sensitization; dyspnea, weakness, incoordination, salivation; hypothermia; liver injury.

参考文献

• Dalgaard-Mikkelsen, S., et al.: Pharmacol. Rev., 14, 225 (1962)
• Muller, K., et al.: J. Environ. Qual., 31, 309 (1962)
• Backhaus, T., et al.: Environ. Toxicol. Chem., 23, 258 (1962)