[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride

• ChemBase编号: 30910
• 分子式: C10H10ClFN2O
• 平均质量: 228.6506032
• 单一同位素质量: 228.04656885
• SMILES: n1c(cc(o1)CN)c1ccc(cc1)F.Cl
• Canonical SMILES: NCc1onc(c1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H9FN2O.ClH/c11-8-3-1-7(2-4-8)10-5-9(6-12)14-13-10;/h1-5H,6,12H2;1H
• InChIKey: BDESHLNQPGTMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• IUPAC传统名: [3-(4-fluorophenyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• 别名: 1-[3-(4-Fluorophenyl)isoxazol-5-yl]methanamine hydrochloride; C-[3-(4-Fluoro-phenyl)-isoxazol-5-yl]-methylamine hydrochloride

登记号

• MDL号: MFCD11506534
• PubChem SID: 160994217
• PubChem CID: 46736472

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.60193926
• LogD (pH = 7.4): 1.0697001
• Log P: 1.5593385
• 摩尔折射率: 50.8315 cm^3
• 极化性: 20.273733 Å^3
• 极化表面积: 52.05 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

• Empirical Formula (Hill Notation): C10H10ClFN2O

详细说明

Sigma Aldrich - CBR00834

Other Notes
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