8-methyl-8-azabicyclo[3.2.1]octan-3-one

• ChemBase编号: 67457
• 分子式: C8H13NO
• 平均质量: 139.19492
• 单一同位素质量: 139.09971404
• SMILES: CN1C2CC(=O)CC1CC2
• Canonical SMILES: CN1C2CCC1CC(=O)C2
• InChI: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
• InChIKey: QQXLDOJGLXJCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-8-azabicyclo[3.2.1]octan-3-one
• IUPAC传统名: 8-methyl-8-azabicyclo[3.2.1]octan-3-one; tropanone; tropinone
• 别名: 托品酮; Tropinone; TROPIONONE; 8-Methyl-8-azabicyclo[3.2.1]octan-3-one; 1αH,5αH-Tropan-3-one; Tropanone; 3-Tropanone; 3-Tropinone; N-Methyl-8-azabicyclo[3.2.1]octan-3-one; NSC 118012; Tropanon; Tropinon; Tropinone; 8-Methyl-8-azabicyclo[3.2.1]octan-3-one; 8-Methyl-8-azabicyclo[2.2.1]octan-3-one; Tropinone

登记号

• CAS号: 532-24-1; 423165-07-5
• EC号: 208-530-6
• MDL号: MFCD00005549
• Beilstein号: 2329
• PubChem SID: 162033192
• PubChem CID: 79038

理论计算性质

• Acid pKa: 18.021843
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.4376218
• LogD (pH = 7.4): -0.79235464
• Log P: 0.6984644
• 摩尔折射率: 39.3449 cm^3
• 极化性: 15.604945 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 40 - 44°C; 40-43°C; 40-44°C
• 沸点: 218°C; 227°C
• 闪点: 90°C; 90°C(194°F)
• 疏水性(logP): 0.418

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT
• 欧盟危险性物质标志: X
• 危险公开号: 22-36/38
• 安全公开号: 26-36/37
• TSCA收录: false; 是
• GHS危险品标识: GHS06
• GHS危险声明: H301-H315-H319
• GHS警示性声明: P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A

产品相关信息

• 纯度: 95%; 95+%; 98%; 99%

详细说明

MP Biomedicals - 05219663

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02157145

Purity: 98%

Toronto Research Chemicals - T892680

Tropinone is an oxidative product of Tropane, used to synthesize Morphine and Tropane alkaloids.

参考文献

• Schmitt, K., et al.: J. Neurochem., 115, 296 (2010)
• Kok, G., et al.: Bioorg. Med. Chem. Lett., 20, 4499 (2010)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)