2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

• ChemBase编号: 48028
• 分子式: C14H22Cl2N2
• 平均质量: 289.24388
• 单一同位素质量: 288.11600407
• SMILES: N1(Cc2c(CC1)cccc2)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)N1CCc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C14H20N2.2ClH/c1-2-4-13-11-16(10-7-12(13)3-1)14-5-8-15-9-6-14;;/h1-4,14-15H,5-11H2;2*1H
• InChIKey: VYFNNHPULPCQLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
• IUPAC传统名: 2-(piperidin-4-yl)-3,4-dihydro-1H-isoquinoline dihydrochloride
• 别名: 2-(4-Piperidinyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride; 2-Piperidin-4-yl-1,2,3,4-tetrahydroisoquinoline dihydrochloride; 2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

登记号

• CAS号: 871113-10-9
• MDL号: MFCD06796139
• PubChem SID: 162052791
• PubChem CID: 42948935

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.9384882
• LogD (pH = 7.4): -1.1938434
• Log P: 1.5982893
• 摩尔折射率: 68.0667 cm^3
• 极化性: 26.621523 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 326 - 328°C
• 疏水性(logP): 1.563

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C14H22Cl2N2

详细说明

Sigma Aldrich - CBR00684

Other Notes
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Legal Information
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