28289-54-5

• 常用中文名：1-甲基-4-苯基-1,2,3,6-四氢吡啶
• 常用英文名：MPTP
• CAS号：28289-54-5
• 分子式：C₁₂H₁₅N
• 分子量：173.254
• 相关类别： 医药中间体 杂环化合物 吡啶类化合物 吡啶衍生物
• 发布时间：2018-11-28 11:51:24
• 更新时间：2024-01-05 12:09:29

名称

• 中文名: 1-甲基-4-苯基-1,2,3,6-四氢吡啶
• 英文名: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine
• 英文别名: MFCD00006120; EINECS 248-939-7; 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; MPTP; Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl-; 1-methyl-4-phenyl-3,6-dihydro-2H-pyridine

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 258.6±0.0 °C at 760 mmHg
• 熔点: aprox. 36ºC
• 分子式: C₁₂H₁₅N
• 分子量: 173.254
• 闪点: 105.8±21.2 °C
• 精确质量: 173.120453
• PSA: 3.24000
• LogP: 2.28
• 外观性状: 白色固体
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.553
• 储存条件:

  保持贮藏器密封

  放入紧密的贮藏器内，储存在阴凉，干燥的地方

• 稳定性:

  遵照规定使用和储存则不会分解。

• 分子结构:

  1、 摩尔折射率：55.37

  2、 摩尔体积（m³/mol）：172.9

  3、 等张比容（90.2K）：424.7

  4、 表面张力（dyne/cm）：36.3

  5、 介电常数：

  6、 偶极距（10 ^-24cm ³）：

  7、 极化率：21.95

• 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:1

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积3.2

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:189

  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:0

  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：无可用

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：36

  5. 沸点（ºC,常压）：128-132/12mm Hg

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：无可用

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

毒性和生态

生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。 CHEMICAL IDENTIFICATION RTECS NUMBER : UT8358900 CHEMICAL NAME : Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-phenyl- CAS REGISTRY NUMBER : 28289-54-5 BEILSTEIN REFERENCE NO. : 0133712 LAST UPDATED : 199612 DATA ITEMS CITED : 9 MOLECULAR FORMULA : C12-H15-N MOLECULAR WEIGHT : 173.28 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Unreported SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 86 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : 55HAAX "MPTP: A Neurotoxin Producing a Parkinsonian Syndrome, Papers Presented at a Symposium, Bethesda, MD, 1985," Markey, S.P., et al., eds., Orlando, FL, Academic Press, Inc., 1986 Volume(issue)/page/year: -,571,1986 ** OTHER MULTIPLE DOSE TOXICITY DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 90 mg/kg/3D-I TOXIC EFFECTS : Behavioral - changes in motor activity (specific assay) Behavioral - muscle weakness Behavioral - ataxia REFERENCE : NETEEC Neurotoxicology and Teratology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.9- 1987- Volume(issue)/page/year: 12,405,1990 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 252 mg/kg/7D-I TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - tremor Biochemical - Neurotransmitters or modulators (putative) - dopamine in striatum REFERENCE : CHHTAT Zhonghua Yixue Zazhi. Chinese Medical Journal. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1915- Suspended 1967-72. Volume(issue)/page/year: 70,252,1990 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Primate - monkey DOSE/DURATION : 2800 ug/kg/11D-I TOXIC EFFECTS : Behavioral - somnolence (general depressed activity) Behavioral - tremor Biochemical - Neurotransmitters or modulators (putative) - dopamine at other sites REFERENCE : CHHTAT Zhonghua Yixue Zazhi. Chinese Medical Journal. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1915- Suspended 1967-72. Volume(issue)/page/year: 70,252,1990 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Mammal - domestic DOSE/DURATION : 8500 ug/kg/17D-I TOXIC EFFECTS : Brain and Coverings - other degenerative changes Behavioral - tremor Behavioral - rigidity (including catalepsy) REFERENCE : JEPOEC Journal of Environmental Pathology, Toxicology and Oncology. (Chem-Orbital, POB 134, Park Forest, IL 60466) V.5(4)- 1984- Volume(issue)/page/year: 9,417,1989 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 34 mg/kg SEX/DURATION : female 9-12 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - abortion REFERENCE : ANPTAL Acta Neuropathologica. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1961- Volume(issue)/page/year: 79,279,1989 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 25200 ug/kg SEX/DURATION : female 9-17 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Effects on Newborn - biochemical and metabolic REFERENCE : ANPTAL Acta Neuropathologica. (Springer-Verlag New York, Inc., Service Center, 44 Hartz Way, Secaucus, NJ 07094) V.1- 1961- Volume(issue)/page/year: 79,279,1989 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 50 mg/kg SEX/DURATION : female 1-20 week(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - Central Nervous System REFERENCE : EJPHAZ European Journal of Pharmacology. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1967- Volume(issue)/page/year: 217,211,1992 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Unreported DOSE : 375 mg/kg SEX/DURATION : female 10 day(s) pre-mating female 20 week(s) after conception TOXIC EFFECTS : Reproductive - Effects on Newborn - biochemical and metabolic Reproductive - Effects on Newborn - behavioral REFERENCE : EXNEAC Experimental Neurology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 131,108,1995

安全

• 危害码 (欧洲): T
• 风险声明 (欧洲): R25
• 安全声明 (欧洲): S45
• 危险品运输编码: UN 2811 6.1/PG 2
• WGK德国: 3
• RTECS号: UT8358900
• 包装等级: III
• 危险类别: 6.1(b)
• 海关编码: 2933399090

合成路线

上下游产品

上游产品  8
67970-80-3 4972-68-3 1445-73-4 591-51-5
75-05-8 36913-39-0 593-51-1 19798-88-0
下游产品  10
4972-68-3 939-23-1 10338-69-9 27152-62-1
76113-47-8 774-52-7 86219-77-4 94613-45-3
95969-40-7 48134-75-4

海关

海关编码	2933399090
中文概述	2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%