2-[(2-chloroethyl)(ethyl)amino]ethyl acetate hydrochloride

• ChemBase编号: 133260
• 分子式: C8H17Cl2NO2
• 平均质量: 230.13208
• 单一同位素质量: 229.06363415
• SMILES: CCN(CCOC(=O)C)CCCl.Cl
• Canonical SMILES: ClCCN(CCOC(=O)C)CC.Cl
• InChI: InChI=1S/C8H16ClNO2.ClH/c1-3-10(5-4-9)6-7-12-8(2)11;/h3-7H2,1-2H3;1H
• InChIKey: CHWPASAPXMNLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloroethyl)(ethyl)amino]ethyl acetate hydrochloride
• IUPAC传统名: 2-[(2-chloroethyl)(ethyl)amino]ethyl acetate hydrochloride
• 别名: Acetyl AF-64; Acetylethylcholine mustard hydrochloride

登记号

• CAS号: 103994-00-9
• MDL号: MFCD00055153
• PubChem SID: 162227537
• PubChem CID: 190646

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9801745
• LogD (pH = 7.4): 0.6359764
• Log P: 0.9624907
• 摩尔折射率: 49.5238 cm^3
• 极化性: 19.61299 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble; H2O: >5 mg/mL; methanol: soluble
• 外观: white powder
• 闪点: 204.8 °F; 96 °C

安全信息

• 保存条件: desiccated
• 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
• RID/ADR: UN 2811 6.1/PG 2

产品相关信息

• 纯度: >97% (GC)

详细说明

Sigma Aldrich - C001

Caution
Extremely hygroscopic.
Biochem/physiol Actions
Acetylethylcholine mustard is a precursor for ethylcholine mustard aziridinium ion (AF-64A); irreversible ligand for the high affinity choline transport system; specific presynaptic long action cholinotoxin; inhibitor of choline acetyl-transferase.