盐酸苯达莫斯汀

盐酸苯达莫斯汀 基本信息
CAS号 3543-75-7 分子式 C16H22Cl3N3O2
分子量 394.72400 精确质量 　393.07800
PSA 　58.36000 LogP 　4.06660
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目录
基本信息 物化性质 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
3543-75-7
3D弹球模型：
立即前往扯扯看
分子式：
C16H22Cl3N3O2
分子量：
394.72400
中文名称：
盐酸苯达莫斯汀
英文名称：
bendamustine HCL
中文别名：
盐酸苯达莫斯汀;
4-[5-[双(2-氯乙基)氨基]-1-甲基苯并咪唑-2-基]丁酸盐酸盐 盐酸苯达莫司汀;
5-[二(2-氯乙基)氨基]-1-甲基苯并咪唑-2-丁酸盐酸盐;
盐酸苯达莫司汀
英文别名：
bendamustine HCL;
4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid hydrochloride;
Bendamustinum;
Bendamustine hydrochloride;
CytostasanHCl;
Bendamustinhydrochlorid;
CYTOSTASAN;
Ribomustin;
BENDAMUSTIN HYDROCHLORIDE;
ZIMET-33/93;
Bendamustine Hydrochloride Hydrate;
Treanda;
BendaMustin HCl
精确分子量/精确质量：
393.07800
极性分子表面积/PSA：
58.36000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
The Key: ZHSKUOZOLHMKEA-UHFFFAOYSA-N

物化性质展开↓

熔点：
149-151°C

合成路线查看所有的合成路线

  • 109882-25-9

    5-[双(2-氯乙基)氨基]-1-甲基-1H-苯并咪唑-2-丁酸甲酯

  • →

    ~74%

  • 3543-75-7

    盐酸苯达莫斯汀

  • 3543-74-6

    [1-甲基-2-(4’-丁酸乙酯基)-5-N, N-二(2’-羟基乙基)]-1H -苯并咪唑

  • →

    ~74%

  • 3543-75-7

    盐酸苯达莫斯汀

  • 1313020-25-5

    4-{5-[bis-(2-chloroethyl)amino]-1-methyl 1H-benzoimidazol-2-yl}-butyric acid isopropyl ester

  • →

    ~72%

  • 3543-75-7

    盐酸苯达莫斯汀

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DE1590000
CHEMICAL NAME :
2-Benzimidazolinebutryric acid, 1-methyl-5-bis(2-chloroethyl)amino-, hydrochloride
CAS REGISTRY NUMBER :
3543-75-7
LAST UPDATED :
199509
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C16-H21-Cl2-N3-O2.Cl-H
MOLECULAR WEIGHT :
394.76
WISWESSER LINE NOTATION :
T56 BN DNJ B1 C3VQ GN2G2G &GH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Blood - changes in spleen
REFERENCE :
ATSUDG Archives of Toxicology, Supplement. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) No.1- 1978- Volume(issue)/page/year: 8,504,1985
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
40 mg/kg
TOXIC EFFECTS :
Blood - changes in spleen
REFERENCE :
ATSUDG Archives of Toxicology, Supplement. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) No.1- 1978- Volume(issue)/page/year: 8,504,1985
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARGEAR Archiv fuer Geschwulstforschung. (VEB Verlag Volk und Gesundheit Neue Gruenstr. 18, Berlin DDR-1020, Ger. Dem. Rep.) V.1- 1949- Volume(issue)/page/year: 43,16,1974
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
71 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ABMGAJ Acta Biologica et Medica Germanica. (Berlin, Ger. Dem. Rep.) V.1-41, 1958-82. For publisher information, see BBIADT. Volume(issue)/page/year: 19,543,1967
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
80 mg/kg
TOXIC EFFECTS :
Blood - changes in spleen
REFERENCE :
ATSUDG Archives of Toxicology, Supplement. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) No.1- 1978- Volume(issue)/page/year: 8,504,1985 ** TUMORIGENIC DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
250 mg/kg/4D-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors Skin and Appendages - tumors
REFERENCE :
ARGEAR Archiv fuer Geschwulstforschung. (VEB Verlag Volk und Gesundheit Neue Gruenstr. 18, Berlin DDR-1020, Ger. Dem. Rep.) V.1- 1949- Volume(issue)/page/year: 43,16,1974
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
50 mg/kg/4D-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors
REFERENCE :
ARGEAR Archiv fuer Geschwulstforschung. (VEB Verlag Volk und Gesundheit Neue Gruenstr. 18, Berlin DDR-1020, Ger. Dem. Rep.) V.1- 1949- Volume(issue)/page/year: 43,16,1974 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
70 mg/kg
SEX/DURATION :
female 11 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - musculoskeletal system Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
REFERENCE :
ZPPLBF Zentralblatt fuer Pharmazie, Pharmakotherapie und Laboratoriums-diagnostik. (VEB Verlag Volk und Gesundheit, Neue Gruenstr. 18, 102 Berlin, Ger. Dem. Rep.) V.109- 1970- Volume(issue)/page/year: 110,1067,1971

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:9

5.互变异构体数量:2

6.拓扑分子极性表面积:58.4

7.重原子数量:24

8.表面电荷:0

9.复杂度:380

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:0

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

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