{3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl}(2-chloroethyl)amine dihydrochloride

• ChemBase编号: 104180
• 分子式: C19H23Cl4N3O
• 平均质量: 451.21742
• 单一同位素质量: 449.05952309
• SMILES: Cl.Cl.COc1cc2c(NCCCNCCCl)c3ccc(Cl)cc3nc2cc1
• Canonical SMILES: ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl.Cl.Cl
• InChI: InChI=1S/C19H21Cl2N3O.2ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);2*1H
• InChIKey: LMEMIKWTNPWYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl}(2-chloroethyl)amine dihydrochloride
• IUPAC传统名: {3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl}(2-chloroethyl)amine dihydrochloride
• 别名: 6-Chloro-9-[3-(2-chloroethylamino)propylamino]-2-methoxyacridine dihydrochloride; Acridine Mutagen ICR 191; 6-Chloro-9-[3-(2-chloroethylamino)-propylamino]-2-methoxyacridine; ICR 191 ACRIDINE MUTAGEN

登记号

• CAS号: 17070-45-0
• EC号: 241-129-4
• MDL号: MFCD00013320
• Beilstein号: 8176205
• PubChem SID: 162091620; 24896042
• PubChem CID: 104809

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9761367
• LogD (pH = 7.4): 1.1149863
• Log P: 3.7854252
• 摩尔折射率: 104.4524 cm^3
• 极化性: 42.521236 Å^3
• 极化表面积: 46.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C, Desiccate, Protect from light
• RTECS编号: AR7678000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 45-46-26/27/28
• 安全公开号: 53-36/37/39-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330-H350
• GHS警示性声明: P201-P260-P264-P280-P284-P302 + P350
• 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; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• 保存温度: 2-8°C

产品相关信息

• 适用性: suitable for Ames test in Salmonella and E. coli (Frameshift mutagenic standard)
• Empirical Formula (Hill Notation): C19H21Cl2N3O · 2HCl

详细说明

MP Biomedicals - 02155004

(6-Chloro-9-[3-(2-chloroethylamino)- propylamino]-2-methoxyacridine) Dihydrochloride Mutagenic standard for the Ames test in Salmonella and E. coli.

Sigma Aldrich - 01652

Other Notes
Used in an improved bacterial test system for the detection and classification of mutagens and carcinogens1

参考文献

• Ames, B.N., et al., Proc. Nat. Acad. Sci. USA, 70: 782,