2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride

• ChemBase编号: 144331
• 分子式: C7H15ClN4O
• 平均质量: 206.6732
• 单一同位素质量: 206.0934388
• SMILES: COCCn1cnnc1CCN.Cl
• Canonical SMILES: COCCn1cnnc1CCN.Cl
• InChI: InChI=1S/C7H14N4O.ClH/c1-12-5-4-11-6-9-10-7(11)2-3-8;/h6H,2-5,8H2,1H3;1H
• InChIKey: LOWUYIATHVFHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
• IUPAC传统名: 2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethanamine hydrochloride
• 别名: 2-[4-(2-Methoxyethyl)-4H-1,2,4-triazol-3-yl]ethanamine hydrochloride

登记号

• MDL号: MFCD09864352
• PubChem SID: 162238546
• PubChem CID: 53398959

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4865675
• LogD (pH = 7.4): -3.5914001
• Log P: -1.4930277
• 摩尔折射率: 47.669 cm^3
• 极化性: 17.556736 Å^3
• 极化表面积: 65.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H15ClN4O

详细说明

Sigma Aldrich - CBR01029

Analysis Note
may contain up to 0.5 eq NaCl
Other Notes
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