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

• ChemBase编号: 144379
• 分子式: C11H14ClN3
• 平均质量: 223.70196
• 单一同位素质量: 223.08762514
• SMILES: c1ccc(cc1)C(Cn1cccn1)N.Cl
• Canonical SMILES: NC(c1ccccc1)Cn1cccn1.Cl
• InChI: InChI=1S/C11H13N3.ClH/c12-11(9-14-8-4-7-13-14)10-5-2-1-3-6-10;/h1-8,11H,9,12H2;1H
• InChIKey: RKHIAIGOXAPABS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18428098
• PubChem SID: 162238594
• PubChem CID: 17922542

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5335176
• LogD (pH = 7.4): -0.26946345
• Log P: 1.3883623
• 摩尔折射率: 67.194 cm^3
• 极化性: 21.871258 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

产品相关信息

• Empirical Formula (Hill Notation): C11H14ClN3

详细说明

Sigma Aldrich - CBR01021

Analysis Note
may contain up to 2 eq HCl
Other Notes
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