methyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

• ChemBase编号: 167940
• 分子式: C10H15NO2
• 平均质量: 181.2316
• 单一同位素质量: 181.11027873
• SMILES: [C@@H]12CC[C@@H](N1C)C(=CC2)C(=O)OC
• Canonical SMILES: COC(=O)C1=CC[C@H]2N([C@@H]1CC2)C
• InChI: InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1
• InChIKey: MPSNEAHFGOEKBI-VXNVDRBHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
• IUPAC传统名: methylecgonidine
• 别名: (1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic Acid Methyl Ester; (-)-Anhydroecgonine Methyl Ester; (R)-(-)-Anhydroecgonine Methyl Ester; Anhydroecgonine Methyl Ester; EDME; Methyl Ecgonidine; Ecgonidine Methyl Ester

登记号

• CAS号: 43021-26-7
• PubChem SID: 162262073
• PubChem CID: 119478

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.6385471
• LogD (pH = 7.4): 0.12365511
• Log P: 1.1741343
• 摩尔折射率: 50.7424 cm^3
• 极化性: 19.742533 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Clear Colorless Oil

安全信息

• 保存条件: Controlled Substance, -20°C Freezer

详细说明

Toronto Research Chemicals - E325300

A metabolite of Cocaine (COC). It is a pyrolysis product formed when crack cocaine is smoked, making this substance a useful biomarker to specifically test for use of crack cocaine, as opposed to powder cocaine which does not form methylecgonidine as a me

参考文献

• Casale, J., et al.: J. Pharm. Sci., 83, 1186 (1994)
• Koren, G., et al.: J. Clin. Pharmacol., 32, 671 (1994)
• Mieczkowski, T., et al.: Forensic. Sci. Int., 84, 87 (1994)
• Schaffer, M., et al.: J. Anal. Toxicol., 26, 485 (1994)