2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline

• ChemBase编号: 143784
• 分子式: C9H9N3O
• 平均质量: 175.18726
• 单一同位素质量: 175.07456192
• SMILES: Cc1nc(on1)c1ccccc1N
• Canonical SMILES: Cc1noc(n1)c1ccccc1N
• InChI: InChI=1S/C9H9N3O/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,10H2,1H3
• InChIKey: PENHPXCQTHIVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
• IUPAC传统名: 2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
• 别名: 2-(3-Methyl-1,2,4-oxadiazol-5-yl)aniline; 2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline

登记号

• CAS号: 76629-36-2
• MDL号: MFCD09971309
• PubChem SID: 162238001
• PubChem CID: 12676682

理论计算性质

• Acid pKa: 19.90286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5761416
• LogD (pH = 7.4): 1.5762647
• Log P: 1.5762663
• 摩尔折射率: 61.1005 cm^3
• 极化性: 18.616282 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 120 - 122°C
• 疏水性(logP): 0.875

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C9H9N3O

详细说明

Sigma Aldrich - CBR00157

Other Notes
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