1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 128464
• 分子式: C12H15N
• 平均质量: 173.2542
• 单一同位素质量: 173.12044949
• SMILES: c1c(C2=CCN(C)CC2)cccc1
• Canonical SMILES: CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3
• InChIKey: PLRACCBDVIHHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: MPTP
• 别名: 1,2,3,6-Tetrahydro-1-methyl-4-phenylpyridine; NSC 139654; 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine; MPTP; MPTP; 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine

登记号

• CAS号: 28289-54-5
• EC号: 248-939-7
• MDL号: MFCD00006120
• PubChem SID: 162222771
• PubChem CID: 1388
• CHEBI ID: 17963
• CHEMBL: 24172
• Chemspider ID: 1346
• IUPHAR配体索引: 280
• KEGG ID: C04599
• 医学主题词(MeSH): 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
• 维基百科标题: MPTP

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.5582506
• LogD (pH = 7.4): 1.1854286
• Log P: 2.35042
• 摩尔折射率: 57.4697 cm^3
• 极化性: 22.088713 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; slightly soluable in water
• 外观: Light Yellow Solid
• 熔点: 39°C; aprox. 36°C
• 沸点: 128-132 °C/12 mmHg(lit.); 128-132°C@12mm; 130°C
• 闪点: 235.4 °F

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: UT8358900
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25-39/23/24/25
• 安全公开号: 45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• NFPA704:
  

  0

  4

  0
• GHS危险声明: H301-H370
• GHS警示性声明: P260-P301 + P310-P307 + P311
• RID/ADR: UN 2811 6.1/PG 2

产品相关信息

• Empirical Formula (Hill Notation): C12H15N

详细说明

Sigma Aldrich - M1021

Biochem/physiol Actions
Dopaminergic neurotoxin.
Warning
Reportedly causes a severe and irreversible Parkinsonism condition in humans and monkeys. New Engl. J. Med. 1983, 309, 310. Science 1983, 219, 979. ibid. 1984, 224, 1083, 1451. ibid. 1984, 225, 529. J. Med. Chem. 1985, 28, 997.

Toronto Research Chemicals - M325910

1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine is a dopaminergic neurotoxin that reportedly causes a severe and irreversible Parkinsonian condition in humans and monkeys.

参考文献

• Burns, R.S., et al.: Proc. Natl. Acad.Sci. USA, 80, 4546 (1983)
• Langston, J.W., et al.: Science, 219, 979 (1983)
• Mogi, M., et al.: Neurosci. Lett., 250, 25 (1983)
• Przedborski, S. and Jackson-Lewis, V., Mov. Disord., 13, 35 (1983)