bis(2-chloroethyl)(methyl)amine hydrochloride

• ChemBase编号: 107224
• 分子式: C5H12Cl3N
• 平均质量: 192.51448
• 单一同位素质量: 191.00353243
• SMILES: Cl.CN(CCCl)CCCl
• Canonical SMILES: ClCCN(CCCl)C.Cl
• InChI: InChI=1S/C5H11Cl2N.ClH/c1-8(4-2-6)5-3-7;/h2-5H2,1H3;1H
• InChIKey: QZIQJVCYUQZDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-chloroethyl)(methyl)amine hydrochloride
• IUPAC传统名: mechlorethamine hydrochloride
• 别名: 2-氯-N-(2-氯乙基)-N-甲基乙胺; N-甲基双(2-氯乙基)胺 盐酸盐; 二(2-氯乙基)甲基胺; 双(2-氯乙基)甲胺; 氮芥; 二氯甲基二乙胺 盐酸盐; 2,2'-DICHLORO-N-METHYLDIETHYLAMINE HYDROCHLORIDE; Mechlorethamine HCl; 2-Chloro-N-(2-chloroethyl)-N-methylethanamine Hydrochloride; 1,5-Dichloro-3-methyl-3-azapentane Hydrochloride; Chlormethine; 2,2'-Dichloro-N-methyldiethylamine Hydrochloride; Antimit; Azotoyperite; SK 101; Methchlorethamine Hydrochloride; Nitrogranulogen; Bis(2-chloroethyl)methylamine Hydrochloride; MBA hydrochloride; NM; 2-Chloro-N-(2-chloroethyl)-N-methylethanamine; N-Methylbis(2-chloroethyl)amine hydrochloride; Bis(2-Chloroethyl)methylamine; Nitrogen mustard; Mechlorethamine hydrochloride; Chlormethine hydrochloride

登记号

• CAS号: 55-86-7
• EC号: 200-246-0
• MDL号: MFCD00012517
• PubChem SID: 162093479; 24847496
• PubChem CID: 5935

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.84192747
• LogD (pH = 7.4): 1.4990624
• Log P: 1.5191492
• 摩尔折射率: 38.6747 cm^3
• 极化性: 15.1456375 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol (Sparingly); Water (Sparingly)
• 外观: White to Off-White Solid
• 熔点: 103-105°C; 108-111 °C(lit.)

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: IA2100000
• 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): 2
• 危险公开号: 45-46-28-34-42/43
• 安全公开号: 53-36/37/39-45
• GHS危险品标识: GHS05; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H300-H314-H317-H334-H350
• GHS警示性声明: P201-P261-P264-P280-P301 + P310-P305 + P351 + P338
• 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
• RID/ADR: UN 2811 6.1/PG 2

药理学性质

• 作用靶点: Others

产品相关信息

• 纯度: 98%
• 成盐信息: HCl
• 线性分子式: (ClCH2CH2)2NCH3·HCl

详细说明

MP Biomedicals - 05202976

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122564

包装
5, 25 g in glass bottle

Toronto Research Chemicals - B418990

It has been used as an antineoplastic. A nitrogen mustard prepared by action of thionyl chloride on 2,2’-(methylimino)-diethanol in trichloroethylene.

参考文献

• Anslow, W.P., et al.: J. Pharmacol. Exp. Ther., 91, 224 (1947)