4-(pyrrolidin-1-ylmethyl)aniline dihydrochloride

• ChemBase编号: 144351
• 分子式: C11H18Cl2N2
• 平均质量: 249.18002
• 单一同位素质量: 248.08470395
• SMILES: c1cc(ccc1CN1CCCC1)N.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13;;/h3-6H,1-2,7-9,12H2;2*1H
• InChIKey: PZJBIHWTIFYQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)aniline dihydrochloride
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)aniline dihydrochloride
• 别名: 4-(Pyrrolidin-1-ylmethyl)aniline dihydrochloride; 4-(pyrrolidin-1-ylmethyl)aniline dihydrochloride

登记号

• MDL号: MFCD06673132
• PubChem SID: 162238566
• PubChem CID: 16247398

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9063457
• LogD (pH = 7.4): -0.644477
• Log P: 1.4915141
• 摩尔折射率: 56.8421 cm^3
• 极化性: 21.502024 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 160 - 162°C
• 疏水性(logP): 1.383

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C11H18Cl2N2

详细说明

Sigma Aldrich - CBR00965

Analysis Note
may contain up to 0.5 eq water
Other Notes
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