bis(1-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine) hydrate dihydrochloride

• ChemBase编号: 144371
• 分子式: C10H22Cl2N6O3
• 平均质量: 345.22608
• 单一同位素质量: 344.11304395
• SMILES: Cc1nc(on1)C(C)N.Cc1nc(on1)C(C)N.O.Cl.Cl
• Canonical SMILES: Cc1noc(n1)C(N)C.Cc1noc(n1)C(N)C.O.Cl.Cl
• InChI: InChI=1S/2C5H9N3O.2ClH.H2O/c2*1-3(6)5-7-4(2)8-9-5;;;/h2*3H,6H2,1-2H3;2*1H;1H2
• InChIKey: KXRDVFMOVICPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(1-(3-methyl-1,2,4-oxadiazol-5-yl)ethan-1-amine) hydrate dihydrochloride
• IUPAC传统名: bis(1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine) hydrate dihydrochloride
• 别名: 1-(3-Methyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride hemihydrate

登记号

• MDL号: MFCD18428106
• PubChem SID: 162238586
• PubChem CID: 53398966

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7126082
• LogD (pH = 7.4): -0.14966737
• Log P: 0.12864229
• 摩尔折射率: 33.5928 cm^3
• 极化性: 12.451118 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

产品相关信息

• Empirical Formula (Hill Notation): C10H22Cl2N6O3

详细说明

Sigma Aldrich - CBR01046

Other Notes
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