(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one

• ChemBase编号: 1643
• 分子式: C8H13NO
• 平均质量: 139.19492
• 单一同位素质量: 139.09971404
• SMILES: CN1[C@H]2CC[C@@H]1CC(=O)C2
• Canonical SMILES: CN1[C@@H]2CC[C@H]1CC(=O)C2
• InChI: InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
• InChIKey: QQXLDOJGLXJCSE-KNVOCYPGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
• IUPAC传统名: tropinone
• 别名: 8-甲基-8-氮杂双环[3.2.1]辛烷-3-酮; 托品酮; (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one; Tropinone; 8-Methyl-8-azabicyclo[3.2.1]octan-3-one; Tropinone; 3-Tropinone

登记号

• CAS号: 532-24-1
• EC号: 208-530-6
• MDL号: MFCD00005549
• Beilstein号: 2329
• PubChem SID: 160965100; 24889908; 46508221; 24900577
• PubChem CID: 446337
• CHEBI ID: 16656
• Chemspider ID: 393722
• DrugBank ID: DB01874
• 维基百科标题: Tropinone

理论计算性质

JChem

• 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

ALOGPS 2.1

• Log P: 0.44
• LOG S: 0.59
• 溶解度: 5.41e+02 g/l

分子性质

理化性质

• 外观: brown crystalline; Brown solid
• 熔点: 40-44 °C; 40-44 °C(lit.); 42.5°C
• 沸点: (decomposes); 113 °C/25 mmHg(lit.)
• 闪点: 194 °F; 90 °C

安全信息

• 德国WGK号: 3
• 安全公开号: R
• NFPA704:
  

  1

  2

  0
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (NT); 99%
• 级别: purum
• Empirical Formula (Hill Notation): C8H13NO
• 分类: Genuine Natural Compounds

详细说明

DrugBank - DB01874

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - T89605

包装
5, 10, 50 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. T89605.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.