[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine hydrochloride

• ChemBase编号: 37577
• 分子式: C10H11ClFN3
• 平均质量: 227.6658432
• 单一同位素质量: 227.06255327
• SMILES: c1(cn(nc1)c1ccc(cc1)F)CN.Cl
• Canonical SMILES: NCc1cnn(c1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H10FN3.ClH/c11-9-1-3-10(4-2-9)14-7-8(5-12)6-13-14;/h1-4,6-7H,5,12H2;1H
• InChIKey: SVPFXYQOPOGYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine hydrochloride
• IUPAC传统名: [1-(4-fluorophenyl)pyrazol-4-yl]methanamine hydrochloride
• 别名: {[1-(4-Fluorophenyl)-1H-pyrazol-4-yl]methyl}amine hydrochloride; 1-[1-(4-Fluorophenyl)-1H-pyrazol-4-yl]methanamine hydrochloride; ([1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]METHYL)AMINE HYDROCHLORIDE

登记号

• MDL号: MFCD06739042
• PubChem SID: 161000884
• PubChem CID: 46737009

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.589559
• LogD (pH = 7.4): -0.31118482
• Log P: 1.3275347
• 摩尔折射率: 53.1095 cm^3
• 极化性: 20.416033 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 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

• 纯度: 98%
• Empirical Formula (Hill Notation): C10H11ClFN3

详细说明

Sigma Aldrich - CBR00763

Other Notes
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