6-chloro-1,3,5-triazine-2,4-diamine

• ChemBase编号: 37117
• 分子式: C3H4ClN5
• 平均质量: 145.55036
• 单一同位素质量: 145.01552283
• SMILES: c1(nc(nc(n1)N)N)Cl
• Canonical SMILES: Nc1nc(N)nc(n1)Cl
• InChI: InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)
• InChIKey: FVFVNNKYKYZTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 2-chloro-4,6-diaminotriazine
• 别名: 6-氯-2,4-氨基-1,3,5-三嗪; 2-氯-4,6-二氨-1,3,5-三嗪; 2-氯-4,6-二氨-1,3,5-三嗪; 2-氯-4,6-二氨基-1,3,5-三嗪; 去乙基-去异丙基阿特拉津 溶液; 6-氯-2,4-二氨基-1,3,5-三嗪; Desethyl-desisopropyl-atrazine; 6-Chloro-2,4-diamino-1,3,5-triazine; 2-Chloro-4,6-diamino-1,3,5-triazine; 2,4-Diamino-6-chloro-1,3,5-triazine; 2,4-Diamino-6-chloro-s-triazine; NSC 680830; 2,4-Diamino-6-chlorotriazine; 2-Chloro-1,3,5-triazine-4,6-diamine; NSC 7965; 2-Chloro-4,6-bis(amino)-1,3,5-triazine; 2-Chloro-4,6-bisamino-s-triazine; AtraMod; Chloroammeline; DACT; Deethyldeisopropylatrazine; Deisopropyldeethyl Atrazine; Didealkylatrazine; Desethyldesisopropyl Atrazine; 6-Chloro-1,3,5-triazine-2,4-diamine; Atrazine-desethyl-desisopropyl; Atrazine-desethyl-desisopropyl solution; Atrazine-desethyl-desisopropyl

登记号

• CAS号: 3397-62-4
• EC号: 200-659-6; 222-260-6
• MDL号: MFCD00006054
• Beilstein号: 124340
• PubChem SID: 161000424; 24862749; 24897391; 24862687; 24892607
• PubChem CID: 18831

理论计算性质

• Acid pKa: 15.264068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4588164
• LogD (pH = 7.4): 0.4639368
• Log P: 0.4640025
• 摩尔折射率: 37.313 cm^3
• 极化性: 12.109321 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: >300°C; >320 °C(lit.)
• 闪点: 11 °C; 51.8 °F

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1230
• 德国WGK号: 2; 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
• 安全公开号: 7-16-36/37-45
• TSCA收录: false
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301-H311-H331-H370
• GHS警示性声明: P210-P260-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1230 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

• 纯度: 95%
• 浓度: 100 ng/μL in methanol
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 100 mg
• Empirical Formula (Hill Notation): C3H4ClN5

详细说明

Sigma Aldrich - C33301

包装
25 g in poly bottle

Sigma Aldrich - 36667

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

Sigma Aldrich - 36743

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

Toronto Research Chemicals - D289100

Desethyldesisopropyl Atrazine is a metabolite of Atrazine (A794600).

参考文献

• Adams, N., et al.: J. Agric. Food Chem., 38, 1411 (1990)
• Abbas, R., et al.: Toxicol. Appl. Pharmacol., 147, 15, (1990)
• Cooper, R., et al.: Toxicol. Sci., 2000, 53, 297 (1990)
• Hossain, M., et al.: Toxicology, 248, 52 (1990)