匹普鲁多

匹普鲁多 基本信息
CAS号 113-45-1 分子式 C14H19NO2
分子量 233.30600 精确质量 　233.14200
PSA 　38.33000 LogP 　2.41410

等价的CAS号：

113-45-1,20748-11-2,20748-12-3,40431-62-7,40431-63-8,40431-64-9,40572-71-2,52703-69-2,52760-39-1,132831-06-2
充值推广 查看更多供应商
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：
113-45-1
3D弹球模型：
立即前往扯扯看
分子式：
C14H19NO2
分子量：
233.30600
中文名称：
匹普鲁多
英文名称：
methyl 2-phenyl-2-piperidin-2-ylacetate
中文别名：
匹普鲁多;
哌醋甲酯;
利他林
英文别名：
methyl 2-phenyl-2-piperidin-2-ylacetate;
Methylin;
Concerta(R);
Phenidylate;
[3H]-Methylphenidate;
Daytrana;
methylphenidate;
Methylphenidan;
Concerta;
Meridil;
Calocain;
Plimasine;
Metadate(R);
Metilfenidato;
Metadata ER
精确分子量/精确质量：
233.14200
极性分子表面积/PSA：
38.33000
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：
204-028-6
PubChem：
24862027
InChI：
The Key: DUGOZIWVEXMGBE-UHFFFAOYSA-N

物化性质展开↓

密度：
1.07g/cm3
沸点：
327.6ºC at 760mmHg
闪点：
152ºC
折射率：
1.523
蒸汽压：
0.000199mmHg at 25°C

合成路线查看所有的合成路线

  • 26483-64-7

    (RS)-phenyl-pyridin-2-yl-acetic acid methyl ester

  • →

    ~92%

  • 113-45-1

    匹普鲁多

  • 67-56-1

    甲醇

  • +

  • 19395-41-6

    利太林酸

  • →

  • 113-45-1

    匹普鲁多

  • 298-59-9

    盐酸哌甲酯

  • →

  • 113-45-1

    匹普鲁多

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TM3675000
CHEMICAL NAME :
2-Piperidineacetic acid, alpha-phenyl-, methyl ester
CAS REGISTRY NUMBER :
113-45-1
LAST UPDATED :
199709
DATA ITEMS CITED :
13
MOLECULAR FORMULA :
C14-H19-N-O2
MOLECULAR WEIGHT :
233.34
WISWESSER LINE NOTATION :
T6MTJ BYR&VO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
180 mg/kg/26W-I
TOXIC EFFECTS :
Behavioral - muscle contraction or spasticity
REFERENCE :
AJPSAO American Journal of Psychiatry. (American Psychiatric Assoc., Circulation Dept., 1400 K St., NW, Washington, DC 20005) V.78- 1921- Volume(issue)/page/year: 143,1176,1985
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
2500 ug/kg/5D-I
TOXIC EFFECTS :
Skin and Appendages - dermatitis, allergic (after systemic exposure)
REFERENCE :
APHRER Annals of Pharmacotherpy. (Harvey Whitney Books Co., POB 42696, Cincinnati, OH 45242) V. 26- 1992- Volume(issue)/page/year: 26,1378,1992
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
445 mg/kg/34W-I
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
HPCQA4 Human Pathology. (W.B. Saunders Co., W. Washington Sq., Philadelphia, PA 19105) V.1- 1970- Volume(issue)/page/year: 3,67,1972
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
800 ug/kg
TOXIC EFFECTS :
Cardiac - other changes Vascular - BP elevation not characterized in autonomic section Lungs, Thorax, or Respiration - dyspnea
REFERENCE :
JATOD3 Journal of Analytical Toxicology. (Preston Pub. Inc., POB 48312, Niles, IL 60648) V.1- 1977- Volume(issue)/page/year: 10,209,1986
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
367 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSCBAY Psychopharmacology Service Center, Bulletin. (Bethesda, MD) V.1-3, 1961-65. For publisher information, see PSYBB9. Volume(issue)/page/year: 2,17,1963
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
430 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APTOA6 Acta Pharmacologica et Toxicologica. (Copenhagen, Denmark) V.1-59, 1945-86. For publisher information, see PHTOEH Volume(issue)/page/year: 17,121,1960
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
48 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSCBAY Psychopharmacology Service Center, Bulletin. (Bethesda, MD) V.1-3, 1961-65. For publisher information, see PSYBB9. Volume(issue)/page/year: 2,17,1963
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
150 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSEBAA Proceedings of the Society for Experimental Biology and Medicine. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1903/04- Volume(issue)/page/year: 139,100,1972
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
32 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JNPHAG Journal de Pharmacologie. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1970- Volume(issue)/page/year: 17,37,1986
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
218 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 184,34,1970
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
41 mg/kg
TOXIC EFFECTS :
Behavioral - wakefulness
REFERENCE :
BCPCA6 Biochemical Pharmacology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1958- Volume(issue)/page/year: 8,263,1961
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
60 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AGACBH Agents and Actions, A Swiss Journal of Pharmacology. (Birkhaeuser Verlag, POB 133, CH-4010 Basel, Switzerland) V.1- 1969/70- Volume(issue)/page/year: 3,28,1973 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
200 mg/kg
SEX/DURATION :
female 10 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
CAJPBD Proceedings of the Congenital Anomalies Research Association of Japan. (Kyoto, Japan) No.1- 1961- Volume(issue)/page/year: 3,2,1963

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：66.61

2、  摩尔体积（cm3/mol）：218.0

3、  等张比容（90.2K）：547.0

4、  表面张力（dyne/cm）：39.6

5、  极化率（10-24cm3）：26.40

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:1

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积38.3

7.重原子数量:17

8.表面电荷:0

9.复杂度:249

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:2

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

  • 26483-64-7

    (RS)-phenyl-pyridin-2-yl-acetic acid methyl ester

  • 298-59-9

    盐酸哌甲酯

  • 67-56-1

    甲醇

  • 19395-41-6

    利太林酸

下游产品

更多

  • 298-59-9

    盐酸哌甲酯

  • 57413-43-1

    混旋哌乙酯碱

立即下载安装“化学加”APP
专业、功能强大，随时调用更加方便
下载APP