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52-53-9生产厂家

52-53-9价格

52-53-9

52-53-9结构式
52-53-9结构式
  • 常用中文名:维拉帕米
  • 常用英文名:Verapamil
  • CAS号:52-53-9
  • 分子式:C27H38N2O4
  • 分子量:454.602
  • 相关类别: 原料药 循环系统用药 抗心律失常药
  • 发布时间:2018-09-06 20:52:31
  • 更新时间:2024-01-02 19:18:58
  • Verapamil ((±)-Verapamil) 是一种钙通道 (calcium channel) 阻滞剂,是一种有效的口服活性的第一代 P 糖蛋白 (P-gp) 抑制剂。Verapamil 能也抑制 CYP3A4,并可用于高血压,心律不齐和心绞痛的研究。

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中文名 维拉帕米
英文名 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
中文别名 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 eronitrile
aleronitrile
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
EINECS 200-145-1
5-[(3,4-Dimethoxyphenethyl)methylamino]-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile
R,S-Verapamil
a-((N-Methyl-N-homoveratryl)-g-aminopropyl)-3,4-dimethoxyphenylacetonitrile
Benzeneacetonitrile, α-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-α-(1-methylethyl)-
Dilacoran
Benzeneacetonitrile, α-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-α-(1-methylethyl)-, (±)-
VPL
Vasolan
a-Isopropyl-a-[(N-methyl-N-homoveratryl)-g-aminopropyl]-3,4-dimethoxyphenylacetonitrile
Benzeneacetonitrile, α-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-3,4-dimethoxy-α-(1-methylethyl)-
Verapamil
2-isopropyl
MFCD00056240
(±)-Verapamil
D-365
CP 16533-1
2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-isopropylpentanenitrile
dl-Verapamil
a-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-a-(1-methylethyl)benzeneacetonitrile
benzeneacetonitrile, a-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-3,4-dimethoxy-a-(1-methylethyl)-
描述 Verapamil ((±)-Verapamil) 是一种钙通道 (calcium channel) 阻滞剂,是一种有效的口服活性的第一代 P 糖蛋白 (P-gp) 抑制剂。Verapamil 能也抑制 CYP3A4,并可用于高血压,心律不齐和心绞痛的研究。
相关类别
靶点

Calcium channel[1] Permeability-glycoprotein (P-gp)[1] CYP3A4[1]

体外研究 阳离子药物抑制TR-iBRB2细胞对everfulu-FL-Verapamil(EFV)的摄取,并以浓度依赖性方式抑制Verapamil,IC50为98.0μM[4]。
体内研究 静脉注射维拉帕米对终止阵发性往复式房室性心动过速非常有效,无论是与预激相关还是仅累及房室结[2]。口服对预防房室折返性心动过速和调节房颤时的房室结反应是有用的[2]。
参考文献

[1]. Gowarty JL, et al. Verapamil as a culprit of palbociclib toxicity. J Oncol Pharm Pract. 2019 Apr;25(3):743-746.

[2]. Krikler DM. Verapamil in arrhythmia. Br J Clin Pharmacol. 1986;21 Suppl 2:183S-189S.

[3]. Rehnqvist N,et al. Effects of metoprolol vs verapamil in patients with stable angina pectoris. The Angina Prognosis Study in Stockholm (APSIS). Eur Heart J. 1996 Jan;17(1):76-81.

[4]. Kubo Y, et al. Blood-to-Retina Transport of Fluorescence-Labeled Verapamil at the Blood-Retinal Barrier. Pharm Res. 2018 Mar 12;35(5):93.

密度 1.1±0.1 g/cm3
沸点 586.2±50.0 °C at 760 mmHg
熔点 25°C
分子式 C27H38N2O4
分子量 454.602
闪点 308.3±30.1 °C
精确质量 454.283173
PSA 63.95000
LogP 3.90
外观性状 黏的,淡黄色油状
蒸汽压 0.0±1.6 mmHg at 25°C
折射率 1.526
储存条件 室温
分子结构

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

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

更多

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。

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)

危害码 (欧洲) C
风险声明 (欧洲) R14:Reacts violently with water. R34:Causes burns. R37:Irritating to the respiratory system.
安全声明 (欧洲) S26-S36/37/39-S43-S45
危险品运输编码 UN 1939 8/PG 2
WGK德国 3
包装等级 II
危险类别 8

~80%

52-53-9结构式

52-53-9

文献:Wu, Lingyun; Hartwig, John F. Journal of the American Chemical Society, 2005 , vol. 127, # 45 p. 15824 - 15832

~%

52-53-9结构式

52-53-9

文献:Wu, Lingyun; Hartwig, John F. Journal of the American Chemical Society, 2005 , vol. 127, # 45 p. 15824 - 15832

~%

52-53-9结构式

52-53-9

文献:Wu, Lingyun; Hartwig, John F. Journal of the American Chemical Society, 2005 , vol. 127, # 45 p. 15824 - 15832

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。