115-63-9

• 常用中文名：甲硫己环铵
• 常用英文名：HEXOCYCLIUM METHYLSULFATE
• CAS号：115-63-9
• 分子式：C₂₁H₃₆N₂O₅S
• 分子量：428.58600
• 发布时间：2018-08-13 10:20:29
• 更新时间：2024-01-29 20:30:02

名称

• 中文名: 甲硫己环铵
• 英文名: 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol,methyl sulfate
• 英文别名: Oxoamyl salicylate; Hexocyclium metilsulfate; Hexocyclium methyl sulfate; Traline; EINECS 204-097-2; Hexacyclium methyl sulfate; Tral; Hexocyclium methosulfate

物化性质

• 分子式: C₂₁H₃₆N₂O₅S
• 分子量: 428.58600
• 精确质量: 428.23400
• PSA: 98.28000
• LogP: 2.91700
• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:6

  4.可旋转化学键数量:4

  5.互变异构体数量:无

  6.拓扑分子极性表面积98.3

  7.重原子数量:29

  8.表面电荷:0

  9.复杂度:453

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:2

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : TM3125000 CHEMICAL NAME : Piperazinium, 4-(beta-cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethy l-, methyl sulfate CAS REGISTRY NUMBER : 115-63-9 LAST UPDATED : 199709 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C20-H33-N2-O.C-H3-O4-S MOLECULAR WEIGHT : 428.65 WISWESSER LINE NOTATION : T6K DNTJ A1 A1 DXQ1R&- AL6TJ &WSQO1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 8900 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#01104 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 120 mg/kg SEX/DURATION : female 9-14 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) Reproductive - Specific Developmental Abnormalities - urogenital system Reproductive - Effects on Newborn - physical REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 5,1475,1971