[3-(2-methylpropyl)-1,2-oxazol-5-yl]methanamine hydrochloride

• ChemBase编号: 143884
• 分子式: C8H15ClN2O
• 平均质量: 190.6705
• 单一同位素质量: 190.08729079
• SMILES: CC(C)Cc1cc(on1)CN.Cl
• Canonical SMILES: NCc1onc(c1)CC(C)C.Cl
• InChI: InChI=1S/C8H14N2O.ClH/c1-6(2)3-7-4-8(5-9)11-10-7;/h4,6H,3,5,9H2,1-2H3;1H
• InChIKey: UBDQTOFEGJMNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methylpropyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• IUPAC传统名: [3-(2-methylpropyl)-1,2-oxazol-5-yl]methanamine hydrochloride
• 别名: 1-(3-Isobutylisoxazol-5-yl)methanamine hydrochloride

登记号

• MDL号: MFCD13186174
• PubChem SID: 162238101
• PubChem CID: 47000724

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2406795
• LogD (pH = 7.4): 0.43633696
• Log P: 0.94705456
• 摩尔折射率: 44.2189 cm^3
• 极化性: 16.9604 Å^3
• 极化表面积: 52.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C8H15ClN2O

详细说明

Sigma Aldrich - CBR00833

Other Notes
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