维拉帕米

维拉帕米 基本信息
CAS号 52-53-9 分子式 C27H38N2O4
分子量 454.60200 精确质量 　454.28300
PSA 　63.95000 LogP 　5.09308
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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：
52-53-9
3D弹球模型：
立即前往扯扯看
分子式：
C27H38N2O4
分子量：
454.60200
中文名称：
维拉帕米
英文名称：
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
中文别名：
维拉帕米;
5-((3,4-二甲氧基苯乙基)甲基氨基)-2-(3,4-二甲氧基苯基)-2-异丙基戊腈;
戊脉胺
英文别名：
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile;
2-isopropyl;
VPL;
Vasolan;
eronitrile;
Dilacoran;
Verapamil;
aleronitrile;
D-365
精确分子量/精确质量：
454.28300
极性分子表面积/PSA：
63.95000
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。
EINECS：
200-145-1
InChI：
InChI=1/C27H37N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,7-8,13-16H2,1-6H3

生产制备方法及用途展开↓

制备方法

二甲氧基苯乙腈与溴异丙烷进行烃化反应后,与1,3-氯溴丙烷进行氯丙基化反应,然后与3,4-二甲氧基苯乙胺缩合制成维拉帕米。

合成制备方法

二甲氧基苯乙腈与溴异丙烷进行烃化反应后，与1，3-氯溴丙烷进行氯丙基化反应，然后与3，4-二甲氧基苯乙胺缩合制成维拉帕米。

用途简介

选择性冠脉扩张剂。主要用于阵发性室外上性心动过速,对心房纤颤或心房扑动仅能减慢心室率,仅有少数转为窦性心率,也用于心绞痛、高血压和肥厚型梗塞性心肌病。

用途

选择性冠脉扩张剂。主要用于阵发性室外上性心动过速，对心房纤颤或心房扑动仅能减慢心室率，仅有少数转为窦性心率，也用于心绞痛、高血压和肥厚型梗塞性心肌病。

物化性质展开↓

外观与性状：
黏的,淡黄色油状
密度：
1.058 g/cm3
沸点：
243-246 °C (1.3 Pa)
闪点：
308.3ºC
折射率：
1.5448
其它信息：

1.性状：粘稠的淡黄色油状液体。

2.沸点（℃）：243-246（1.3Pa）。

3.折光率（nD25）：1.5448。

4.溶解性：溶于苯、醚，易溶于低级醇、丙酮、乙酸乙酯、氯仿，难溶于已烷，不溶于水。

安全信息展开↓

包装等级：
II
风险类别：
8
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R14:Reacts violently with water. R34:Causes burns. R37:Irritating to the respiratory system.
安全说明：
S26-S36/37/39-S43-S45
危险标志：
C

合成路线查看所有的合成路线

  • 871703-17-2

    2-(3,4-dimethoxyphenyl)-2-(2-[1,3]dioxolan-2-yl-ethyl)-3-methyl-butyronitrile

  • +

  • 3490-06-0

    N-甲基-2-(3,4-二甲氧基苯基)乙胺

  • →

    ~80%

  • 52-53-9

    维拉帕米

  • 128776-24-9

    2-(2-[1,3]dioxolan-2-yl-ethyl)-3-methyl-butyronitrile

  • →

  • 52-53-9

    维拉帕米

  • 625-28-5

    异戊腈

  • →

  • 52-53-9

    维拉帕米

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YV8300000
CHEMICAL NAME :
Valeronitrile, 5-((3,4-dimethoxyphenethyl)methylamino)-2-(3,4-dimeth oxyphenyl)-2-isopropy l-
CAS REGISTRY NUMBER :
52-53-9
LAST UPDATED :
199801
DATA ITEMS CITED :
19
MOLECULAR FORMULA :
C27-H38-N2-O4
MOLECULAR WEIGHT :
454.67
WISWESSER LINE NOTATION :
1OR BO1 DXCN&Y1&1&3N1&2R CO1 DO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
80 mg/kg
TOXIC EFFECTS :
Behavioral - coma Cardiac - pulse rate increase, without fall in BP Vascular - BP lowering not characterized in autonomic section
REFERENCE :
HETOEA Human & Experimental Toxicology. (Macmillan Press Ltd., Brunel Road, Houndmills, Basingstoke, Hampshire, RG21 2XS, UK) V.9- 1990- Volume(issue)/page/year: 16,35,1997
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
46 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Cardiac - EKG changes not diagnostic of specified effects Vascular - BP lowering not characterized in autonomic section
REFERENCE :
CTOXAO Clinical Toxicology. (New York, NY) V.1-18, 1968-81. For publisher information, see JTCTDW. Volume(issue)/page/year: 17,395,1980
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
2 gm/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Cardiac - other changes Vascular - BP lowering not characterized in autonomic section
REFERENCE :
CHETBF Chest. (American College of Chest Physicians, 911 Busse Hwy, Park Ridge, IL 60068) V.57- 1970- Volume(issue)/page/year: 75,200,1979
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
64 mg/kg
TOXIC EFFECTS :
Cardiac - pulse rate Cardiac - change in rate Vascular - BP lowering not characterized in autonomic section
REFERENCE :
BMJOAE British Medical Journal. (British Medical Assoc., BMA House, Tavistock Sq., London WC1H 9JR, UK) V.1- 1857- Volume(issue)/page/year: 2,1127,1978
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
48 mg/kg/2W-I
TOXIC EFFECTS :
Liver - hepatitis (hepatocellular necrosis), diffuse
REFERENCE :
NEJMAG New England Journal of Medicine. (Massachusetts Medical Soc., 10 Shattuck St., Boston, MA 02115) V.198- 1928- Volume(issue)/page/year: 306,612,1982
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
83 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Cardiac - cardiomyopathy including infarction Vascular - BP lowering not characterized in autonomic section
REFERENCE :
AJEMEN American Journal of Emergency Medicine. (WB Saunders, Philadelphia, PA) V.1- 1983- Volume(issue)/page/year: 7,624,1989
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
3429 ug/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Cardiac - pulse rate Lungs, Thorax, or Respiration - acute pulmonary edema
REFERENCE :
CCMDC7 Critical Care Medicine. (Williams & Wilkins, 428 E. Preston Street, Baltimore, MD 21202) V.1- 1973- Volume(issue)/page/year: 19,436,1991
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
1429 ug/kg/5M-C
TOXIC EFFECTS :
Cardiac - pulse rate Lungs, Thorax, or Respiration - cyanosis Skin and Appendages - sweating
REFERENCE :
NEJMAG New England Journal of Medicine. (Massachusetts Medical Soc., 10 Shattuck St., Boston, MA 02115) V.198- 1928- Volume(issue)/page/year: 306,238,1982
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
71 ug/kg
TOXIC EFFECTS :
Cardiac - pulse rate increase, without fall in BP Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
AHJOA2 American Heart Journal. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63146) V.1- 1925- Volume(issue)/page/year: 111,622,1986
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
250 ug/kg/5M-C
TOXIC EFFECTS :
Cardiac - arrhythmias (including changes in conduction)
REFERENCE :
AHJOA2 American Heart Journal. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63146) V.1- 1925- Volume(issue)/page/year: 106,145,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
163 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 25,351,1990
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
7250 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 22,123,1988
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
130 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FATOAO Farmakologiya i Toksikologiya (Moscow). For English translation, see PHTXA6 and RPTOAN. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.2- 1939- Volume(issue)/page/year: 54(2),40,1991
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
43 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JDGRAX Journal of Drug Research. (National Organization for Drug Research and Control, POB 29, Cairo, Egypt) V.2- 1969- Volume(issue)/page/year: 15(1-2),121,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
30770 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPPMAB Journal of Pharmacy and Pharmacology. (Pharmaceutical Soc. of Great Britain, 1 Lambeth High St., London SEI 7JN, UK) V.1- 1949- Volume(issue)/page/year: 34,329,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1520 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
EJTXAZ European Journal of Toxicology and Environmental Hygiene. (Paris, France) V.7-9, 1974-76. For publisher information, see TOERD9. Volume(issue)/page/year: 8,188,1975 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
51 mg/kg
SEX/DURATION :
male 30 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - breast development
REFERENCE :
MJAUAJ Medical Journal of Australia. (Australasian Medical Pub. Co. Ltd., 71-79 Arundel St., Glebe, N.S.W., Australia) V.1- 1914- Volume(issue)/page/year: 161,328,1994
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
60 mg/kg
SEX/DURATION :
female 10-12 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system
REFERENCE :
REPTED Reproductive Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1987- Volume(issue)/page/year: 11,207,1997 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4662 No. of Facilities: 65 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 14268 (estimated) No. of Female Employees: 7372 (estimated)

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：131.86

2、  摩尔体积（cm3/mol）：429.3

3、  等张比容（90.2K）：1063.9

4、  表面张力（dyne/cm）：37.6

5、  极化率（10-24cm3）：52.27

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:0

3.氢键受体数量:6

4.可旋转化学键数量:13

5.互变异构体数量:无

6.拓扑分子极性表面积64

7.重原子数量:33

8.表面电荷:0

9.复杂度:606

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

上游产品

更多

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    2-(3,4-dimethoxyphenyl)-2-(2-[1,3]dioxolan-2-yl-ethyl)-3-methyl-butyronitrile

  • 3490-06-0

    N-甲基-2-(3,4-二甲氧基苯基)乙胺

  • 625-28-5

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下游产品

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    5-氨基-2-(3,4-二甲氧苯基)-2-(丙烷-2-基)戊腈

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    NORVERAPAMIL

  • 71539-08-7

    PR 25

  • 38321-02-7

    右维拉帕米

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