2-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride

• ChemBase编号: 24038
• 分子式: C11H14ClN3
• 平均质量: 223.70196
• 单一同位素质量: 223.08762514
• SMILES: n1(ncc(c1)CCN)c1ccccc1.Cl
• Canonical SMILES: NCCc1cnn(c1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11;/h1-5,8-9H,6-7,12H2;1H
• InChIKey: MZXINSJWQRZLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-phenyl-1H-pyrazol-4-yl)ethan-1-amine hydrochloride
• IUPAC传统名: 2-(1-phenylpyrazol-4-yl)ethanamine hydrochloride
• 别名: 2-(1-Phenyl-1H-pyrazol-4-yl)ethanamine hydrochloride; 2-(1-Phenyl-1H-pyrazol-4-yl)-ethylamine hydrochloride

登记号

• MDL号: MFCD09997610
• PubChem SID: 160987345
• PubChem CID: 46735944

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.52724
• LogD (pH = 7.4): -0.7070609
• Log P: 1.4734939
• 摩尔折射率: 57.6481 cm^3
• 极化性: 22.575584 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C11H14ClN3

详细说明

Sigma Aldrich - CBR00775

Other Notes
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