托非索泮

托非索泮 基本信息
CAS号 22345-47-7 分子式 C22H26N2O4
分子量 382.45300 精确质量 　382.18900
PSA 　61.64000 LogP 　3.31270
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等价的CAS号：

22345-47-7,914303-48-3,914303-49-4,914303-50-7,914303-51-8
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
22345-47-7
3D弹球模型：
立即前往扯扯看
分子式：
C22H26N2O4
分子量：
382.45300
中文名称：
托非索泮
英文名称：
1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
中文别名：
托非索泮;
托非所泮;
7,8-二甲氧基-1-(3,4-二甲氧基苯基)-5-乙基-4-甲基-5H-2,3-苯并二氮杂卓;
甲氧异氮卓
英文别名：
1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine;
Grandaxin;
1-(3,4-dimethoxy-phenyl)-4-methyl-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepine;
Tofisopamum [INN-Latin];
Seriel;
7,8-Dimethoxy-1-(3,4-dimethoxyphenyl)-5-ethyl-4-methyl-5H-2,3-benzodiazepine,EGYT 341,Seriel;
Tofisopam [INN:DCF:JAN];
Egyt 341;
tofisopam;
1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-5-ethyl-4-methyl-5H-2,3-benzodiazepine;
5-aethyl-1-(3,4-dimethoxyphenyl)-7,8-dimethoxy-4-methyl-5H-benzodiazepin;
Emandaxin;
EINECS 244-922-3;
7,8-dimethoxy-1-(3,4-dimethoxyphenyl)-5-ethyl-4-methyl-5H-2,3-benzodiazepine;
tofizopam
精确分子量/精确质量：
382.18900
极性分子表面积/PSA：
61.64000
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。
贝尔斯坦号/MDL：
MFCD00823171
EINECS：
244-922-3
PubChem：
24724636
InChI：
InChI=1/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

生产制备方法及用途展开↓

合成制备方法


用途


物化性质展开↓

外观与性状：
白色固体
密度：
1.15g/cm3
熔点：
155-159ºC
沸点：
479ºC at 760 mmHg
闪点：
195.2ºC
折射率：
1.558
蒸汽压：
7.13E-09mmHg at 25°C
存储条件/存储方法：

放入紧密的贮藏器内，储存在阴凉，干燥的地方

稳定性相关：

常温常压下稳定

避免接触强氧化剂

其它信息：

1. 性状：白色固体

2. 密度（g/mL,25/4℃）：未确定

3. 相对蒸汽密度（g/mL,空气=1）：未确定

4. 熔点（ºC）：155-159

5. 沸点（ºC,常压）：未确定

6. 沸点（ºC,5.2kPa）： 未确定

7. 折射率： 未确定

8. 闪点（ºC）： 未确定

9. 比旋光度（º）： 未确定

10. 自燃点或引燃温度（ºC）： 未确定

11. 蒸气压（kPa,25ºC）： 未确定

12. 饱和蒸气压（kPa,60ºC）： 未确定

13. 燃烧热（KJ/mol）：未确定

14. 临界温度（ºC）： 未确定

15. 临界压力（KPa）： 未确定

16. 油水（辛醇/水）分配系数的对数值： 未确定

17. 爆炸上限（%,V/V）：未确定

18. 爆炸下限（%,V/V）： 未确定

19. 溶解性：溶于DMSO


安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
WGK_Germany：
2
德国有关水污染物质的分类清单
危险类别码：
R22;R50
安全说明：
60-61
RTECS号：
DE9540000
安全标志：
S60:本物质残余物和容器必须作为危险废物处理。
S61:避免排放到环境中。参考专门的说明/安全数据表。
危险标志：
Xn: Harmful;N: Dangerous for the environment;

合成路线查看所有的合成路线

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DE9540000
CHEMICAL NAME :
5H-2,3-Benzodiazepine, 1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methy l-
CAS REGISTRY NUMBER :
22345-47-7
LAST UPDATED :
199506
DATA ITEMS CITED :
13
MOLECULAR FORMULA :
C22-H26-N2-O4
MOLECULAR WEIGHT :
382.50
WISWESSER LINE NOTATION :
T67 HNN KHJ CO1 DO1 GR CO1 DO1& J1 K2

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 :
825 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1270 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>10 gm/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
103 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3800 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1950 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>10 gm/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
415 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9 gm/kg/30D-I
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in thymus weight Blood - changes in leukocyte (WBC) count
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
36400 mg/kg/26W-I
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - changes in lung weight Liver - changes in liver weight Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - transaminases
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
110 mg/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - sex ratio
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,565,1981
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
270 mg/kg
SEX/DURATION :
female 17-22 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,565,1981
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
12 gm/kg
SEX/DURATION :
male 30 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 12,547,1981
毒理学数据：


生态数据：


分子结构与计算化学数据展开↓

分子结构数据

五、分子性质数据：

1、   摩尔折射率：106.84

2、   摩尔体积(cm3/mol)：331.2

3、   等张比容(90.2K)：810.4

4、   表面张力(dyne/cm)：35.8

5、   极化率(10-24cm3)：42.35

计算化学数据

1.疏水参数计算参考值（XlogP）:3.2

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积61.6

7.重原子数量:28

8.表面电荷:0

9.复杂度:579

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:1

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