卡屈嗪

卡屈嗪 基本信息
CAS号 64241-34-5 分子式 C12H21N5O3
分子量 283.32700 精确质量 　283.16400
PSA 　99.61000 LogP 　1.22060
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目录
基本信息 制备方法与用途 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：
64241-34-5
3D弹球模型：
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分子式：
C12H21N5O3
分子量：
283.32700
中文名称：
卡屈嗪
英文名称：
ethyl N-[[6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl]amino]carbamate
中文别名：
卡屈嗪;
2-[6-[乙基(2-羟丙基)氨基]-3-哒嗪基]肼羧酸乙酯;
卡柔比星
英文别名：
ethyl N-[[6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl]amino]carbamate;
DC-826;
Cadralazine [INN:BAN:JAN];
2-[6-[Ethyl(2-Hydroxypropyl)Amino]-3-Pyridazinyl]-Hydrazinecarboxylic Acid Ethyl Ester;
Cadralazina [INN-Spanish];
ISF 2469;
Cadralazine;
Cadralazina [Spanish];
Cadralazinum [INN-Latin];
N'-{6-[ethyl-(2-hydroxy-propyl)-amino]-pyridazin-3-yl}-hydrazinecarboxylic acid ethyl ester
精确分子量/精确质量：
283.16400
极性分子表面积/PSA：
99.61000
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: QLTVVOATEHFXLT-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法

在约70℃时，6h内往1L N-乙基-2-羟基丙胺中，加入583g 3，6-二氯酞嗪，在95℃下搅拌16h。然后加入1.5 L水、470ml 37%盐酸和884ml肼基甲酸乙酯，回流20h。用液氨调反应液的Ph值为8.5，得776g卡屈嗪。

合成制备方法

在约70℃时，6h内往1L N-乙基-2-羟基丙胺中，加入583g 3，6-二氯酞嗪，在95℃下搅拌16h。然后加入1.5 L水、470ml 37%盐酸和884ml肼基甲酸乙酯，回流20h。用液氨调反应液的Ph值为8.5，得776g卡屈嗪。

用途简介

使动脉平滑肌松弛而使外周血管阻力减小达到降低血压作用。用于高血压。

用途

使动脉平滑肌松弛而使外周血管阻力减小达到降低血压作用。用于高血压。

物化性质展开↓

密度：
1.253 g/cm3
折射率：
1.59
存储条件/存储方法：
库房通风低温干燥
其它信息：

1.性状：在丙酮中结晶。

2.熔点（ºC）：160～162。

3.pKa ：6.0。

4.UV最大吸收：248，340m(ε22100，2250)。

5.溶解度：溶解度(mg/m1)：水1.3，盐酸235.0，二甲亚砜323.0，甲醇21.0，二氧六环18.6，氯仿8.5，乙醚、苯及环己烷＜0.1。

合成路线查看所有的合成路线

  • 141-30-0

    3,6-二氯哒嗪

  • +

  • 40171-86-6

    1-(乙基氨基)丙-2-醇

  • +

  • 4114-31-2

    肼基甲酸乙酯

  • →

  • 64241-34-5

    卡屈嗪

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MV1720400
CHEMICAL NAME :
Hydrazinecarboxylic acid, 2-(6-(ethyl(2-hydroxypropyl)amino)-3-pyridazinyl)-, ethyl ester
CAS REGISTRY NUMBER :
64241-34-5
BEILSTEIN REFERENCE NO. :
0894631
LAST UPDATED :
199612
DATA ITEMS CITED :
15
MOLECULAR FORMULA :
C12-H21-N5-O3
MOLECULAR WEIGHT :
283.38
WISWESSER LINE NOTATION :
T6NNJ CN2&1YQ1 FMMVO2

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 :
2060 mg/kg
TOXIC EFFECTS :
Cardiac - change in rate Vascular - BP lowering not characterized in autonomic section
REFERENCE :
JCPCDT Journal of Cardiovascular Pharmacology. (Raven Press, 1140 Ave. of the Americas, New York, NY 10036) V.1- 1979- Volume(issue)/page/year: 3,455,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
440 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DRFUD4 Drugs of the Future. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1975/76- Volume(issue)/page/year: 7,382,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex) Liver - other changes
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 15,3839,1987
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
269 mg/kg
TOXIC EFFECTS :
Cardiac - change in rate Vascular - BP lowering not characterized in autonomic section
REFERENCE :
JCPCDT Journal of Cardiovascular Pharmacology. (Raven Press, 1140 Ave. of the Americas, New York, NY 10036) V.1- 1979- Volume(issue)/page/year: 3,455,1981
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
825 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DRFUD4 Drugs of the Future. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1975/76- Volume(issue)/page/year: 7,382,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
362 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DRFUD4 Drugs of the Future. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1975/76- Volume(issue)/page/year: 7,382,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1420 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 15,3839,1987
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
162 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DRFUD4 Drugs of the Future. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1975/76- Volume(issue)/page/year: 7,382,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DRFUD4 Drugs of the Future. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1975/76- Volume(issue)/page/year: 7,382,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Cardiac - change in rate Vascular - BP lowering not characterized in autonomic section Kidney, Ureter, Bladder - changes in blood vessels or in circulation of kidney
REFERENCE :
JCPCDT Journal of Cardiovascular Pharmacology. (Raven Press, 1140 Ave. of the Americas, New York, NY 10036) V.1- 1979- Volume(issue)/page/year: 3,455,1981 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
36400 mg/kg/52W-C
TOXIC EFFECTS :
Kidney, Ureter, Bladder - other changes in urine composition Endocrine - changes in spleen weight Blood - changes in leukocyte (WBC) count
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 15,3875,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9 gm/kg/30D-C
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in spleen weight Blood - normocytic anemia
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 15,3847,1987 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
132 mg/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 15,3913,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
3300 mg/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 15,3913,1987
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
910 mg/kg
SEX/DURATION :
female 17-21 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain) Reproductive - Effects on Newborn - physical
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 15,3945,1987
毒理学数据：

急性毒性LD50大鼠，狗(mg/kg)：269，约400静脉注射；2060，＞2000口服。急性毒性LD50鼠(mg/kg)：700腹腔注射。

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：76.38

2、  摩尔体积（cm3/mol）：226.0

3、  等张比容（90.2K）：622.2

4、  表面张力（dyne/cm）：57.4

5、  极化率（10-24cm3）：30.28

计算化学数据

1.疏水参数计算参考值（XlogP）:1

2.氢键供体数量:3

3.氢键受体数量:7

4.可旋转化学键数量:8

5.互变异构体数量:6

6.拓扑分子极性表面积99.6

7.重原子数量:20

8.表面电荷:0

9.复杂度:292

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

上下游相关产品

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    3,6-二氯哒嗪

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  • 4114-31-2

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