[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride

• ChemBase编号: 55511
• 分子式: C6H12ClN3O
• 平均质量: 177.63198
• 单一同位素质量: 177.0668897
• SMILES: n1c(noc1CN)C(C)C.Cl
• Canonical SMILES: NCc1onc(n1)C(C)C.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-4(2)6-8-5(3-7)10-9-6;/h4H,3,7H2,1-2H3;1H
• InChIKey: HSDXKDBBCZKHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• IUPAC传统名: (3-isopropyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride
• 别名: 1-(3-Isopropyl-1,2,4-oxadiazol-5-yl)methanamine hydrochloride; [(3-Isopropyl-1,2,4-oxadiazol-5-yl)methyl]amine hydrochloride

登记号

• MDL号: MFCD09864217
• PubChem SID: 162060274
• PubChem CID: 53398850

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8287548
• LogD (pH = 7.4): 0.606995
• Log P: 0.78977793
• 摩尔折射率: 38.3003 cm^3
• 极化性: 14.278079 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): C6H12ClN3O

详细说明

Sigma Aldrich - CBR00748

Other Notes
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