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

• ChemBase编号: 156250
• 分子式: C12H16ClN
• 平均质量: 209.71514
• 单一同位素质量: 209.0971272
• SMILES: CN1CCC(=CC1)c1ccccc1.Cl
• Canonical SMILES: CN1CCC(=CC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H15N.ClH/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-7H,8-10H2,1H3;1H
• InChIKey: KOWJANGMTAZWDT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 23007-85-4
• MDL号: MFCD00012790
• Beilstein号: 3707312
• PubChem SID: 162250388
• PubChem CID: 161406

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: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 252-254°C

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: UT8358950
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 25-39/23/24/25
• 安全公开号: 45
• RID/ADR: UN 2811 6.1/PG 2
• 毒品管制信息: kontrollierte Droge in Deutschland

产品相关信息

• 纯度: ≥98.0% (N)
• Empirical Formula (Hill Notation): C12H15N · HCl

详细说明

Sigma Aldrich - 68750

Biochem/physiol Actions
Dopaminergic neurotoxin.
Warning
Reportedly causes a severe and irreversible Parkinsonian condition in humans and monkeys.

Toronto Research Chemicals - M325913

1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine hydrochloride 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)