(5-phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase编号: 17171
• 分子式: C9H10ClN3O
• 平均质量: 211.6482
• 单一同位素质量: 211.05123964
• SMILES: c1(c2ccccc2)nc(no1)CN.Cl
• Canonical SMILES: NCc1noc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C9H9N3O.ClH/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;/h1-5H,6,10H2;1H
• InChIKey: FGLJMKMPSWLBDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC传统名: (5-phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• 别名: (5-phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride; 1-(5-Phenyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride; C-(5-Phenyl-[1,2,4]oxadiazol-3-yl)-methylamine hydrochloride

登记号

• MDL号: MFCD08735227
• PubChem SID: 160980478
• PubChem CID: 44667959

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49854985
• LogD (pH = 7.4): 1.112917
• Log P: 1.447486
• 摩尔折射率: 59.7598 cm^3
• 极化性: 19.07955 Å^3
• 极化表面积: 64.94 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

• 成盐信息: HCl
• Empirical Formula (Hill Notation): C9H10ClN3O

详细说明

Sigma Aldrich - CBR00792

Other Notes
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Legal Information
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