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

• ChemBase编号: 3654
• 分子式: C8H15NO
• 平均质量: 141.2108
• 单一同位素质量: 141.11536411
• SMILES: CN1[C@H]2CC[C@@H]1C[C@H](O)C2
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C
• InChI: InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+
• InChIKey: CYHOMWAPJJPNMW-JIGDXULJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol; (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: tropanol; pseudotropine
• 别名: 托品醇; N-甲基-8-氮杂双环[3.2.1]辛-3-醇; 内-8-甲基-8-氮杂双环[3.2.1]辛-3-醇; 品托碱; 莨菪碱; 托品醇 水合物; Pseudotropine; Tropine; 2,3-Dihydro-3α-hydroxy-8-methylnortropidine; 3-Tropanol; N-Methyl-8-azabicyclo[3.2.1]octan-3-ol; endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol; Tropine hydrate

登记号

• CAS号: 180515-56-4; 135-97-7; 120-29-6
• EC号: 204-384-2
• MDL号: MFCD00005551
• Beilstein号: 80188
• PubChem SID: 24889907; 46505646; 160967092
• PubChem CID: 449293

理论计算性质

JChem

• LogD (pH = 5.5): -3.3879304
• LogD (pH = 7.4): -2.2382734
• Log P: 0.033560663
• 摩尔折射率: 40.5938 cm^3
• 极化性: 16.15159 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 15.160811
• 质子受体: 2
• 质子供体: 1

ALOGPS 2.1

• Log P: 0.86
• LOG S: 0.66
• 溶解度: 6.45e+02 g/l

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear
• 熔点: 50-60 °C(lit.)
• 沸点: 233 °C(lit.)
• 密度: 1.045 g/mL at 25 °C(lit.)

安全信息

• 德国WGK号: 3
• 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: ≥97.0% (NT); ≥98%
• 杂质: 0-3% water
• Empirical Formula (Hill Notation): C8H15NO; C8H15NO · xH2O

详细说明

DrugBank - DB04026

Drug information: experimental

Sigma Aldrich - 93550

包装
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. 93550.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.