(1S,9aR)-octahydro-1H-quinolizin-1-ylmethanamine dihydrochloride

• ChemBase编号: 144036
• 分子式: C10H22Cl2N2
• 平均质量: 241.20108
• 单一同位素质量: 240.11600407
• SMILES: C1CCN2CCC[C@H]([C@H]2C1)CN.Cl.Cl
• Canonical SMILES: NC[C@@H]1CCCN2[C@@H]1CCCC2.Cl.Cl
• InChI: InChI=1S/C10H20N2.2ClH/c11-8-9-4-3-7-12-6-2-1-5-10(9)12;;/h9-10H,1-8,11H2;2*1H/t9-,10+;;/m0../s1
• InChIKey: CXPAMUCAFGMKMX-JXGSBULDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-octahydro-1H-quinolizin-1-ylmethanamine dihydrochloride
• IUPAC传统名: (1S,9aR)-octahydro-1H-quinolizin-1-ylmethanamine dihydrochloride
• 别名: 1-[(1S,9aR)-Octahydro-2H-quinolizin-1-yl]methanamine dihydrochloride

登记号

• MDL号: MFCD07375431
• PubChem SID: 162238253
• PubChem CID: 6917135

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -5.194053
• LogD (pH = 7.4): -3.0767612
• Log P: 0.8136379
• 摩尔折射率: 51.9013 cm^3
• 极化性: 20.7646 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H22Cl2N2

详细说明

Sigma Aldrich - CBR00685

Other Notes
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