ethyl(oxan-2-ylmethyl)amine hydrochloride

• ChemBase编号: 143767
• 分子式: C8H18ClNO
• 平均质量: 179.68762
• 单一同位素质量: 179.10769188
• SMILES: CCNCC1CCCCO1.Cl
• Canonical SMILES: CCNCC1CCCCO1.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-2-9-7-8-5-3-4-6-10-8;/h8-9H,2-7H2,1H3;1H
• InChIKey: ICHJPRVTYMYXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(oxan-2-ylmethyl)amine hydrochloride
• IUPAC传统名: ethyl(oxan-2-ylmethyl)amine hydrochloride
• 别名: N-(Tetrahydro-2H-pyran-2-ylmethyl)ethanamine hydrochloride

登记号

• MDL号: MFCD13031912
• PubChem SID: 162237984
• PubChem CID: 45926169

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.1864622
• LogD (pH = 7.4): -1.411085
• Log P: 1.0270872
• 摩尔折射率: 42.2977 cm^3
• 极化性: 16.955612 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H18ClNO

详细说明

Sigma Aldrich - CBR00835

Other Notes
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