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

• ChemBase编号: 34514
• 分子式: C7H14ClN3O
• 平均质量: 191.65856
• 单一同位素质量: 191.08253976
• SMILES: o1nc(nc1CN)C(C)(C)C.Cl
• Canonical SMILES: NCc1onc(n1)C(C)(C)C.Cl
• InChI: InChI=1S/C7H13N3O.ClH/c1-7(2,3)6-9-5(4-8)11-10-6;/h4,8H2,1-3H3;1H
• InChIKey: SVGZQFPLGHIYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-tert-butyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• IUPAC传统名: (3-tert-butyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• 别名: (3-tert-Butyl-1,2,4-oxadiazol-5-yl)methylamine hydrochloride; 1-(3-tert-Butyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

登记号

• MDL号: MFCD12027099
• PubChem SID: 160997821
• PubChem CID: 46736960

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23780307
• LogD (pH = 7.4): 1.1972833
• Log P: 1.3796921
• 摩尔折射率: 42.8013 cm^3
• 极化性: 16.108854 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

• Empirical Formula (Hill Notation): C7H14ClN3O

详细说明

Sigma Aldrich - CBR00841

Other Notes
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