5-methyl-1,2,4-oxadiazol-3-amine

• ChemBase编号: 59229
• 分子式: C3H5N3O
• 平均质量: 99.0913
• 单一同位素质量: 99.0432618
• SMILES: o1c(nc(n1)N)C
• Canonical SMILES: Nc1noc(n1)C
• InChI: InChI=1S/C3H5N3O/c1-2-5-3(4)6-7-2/h1H3,(H2,4,6)
• InChIKey: JEEUSAKCHSWJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,2,4-oxadiazol-3-amine
• IUPAC传统名: 5-methyl-1,2,4-oxadiazol-3-amine
• 别名: 5-Methyl-1,2,4-oxadiazol-3-amine; 5-Methyl-1,2,4-oxadiazol-3-amine

登记号

• CAS号: 40483-47-4
• MDL号: MFCD08272077
• PubChem SID: 162063992
• PubChem CID: 12255141

理论计算性质

• Acid pKa: 13.479857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37580663
• LogD (pH = 7.4): -0.375804
• Log P: -0.37580362
• 摩尔折射率: 25.7612 cm^3
• 极化性: 8.464006 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.258

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C3H5N3O

详细说明

Sigma Aldrich - CBR00048

Other Notes
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Legal Information
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