bis[(dimethyl-1,2-oxazol-4-yl)methyl]amine hydrochloride

• ChemBase编号: 277141
• 分子式: C12H18ClN3O2
• 平均质量: 271.74322
• 单一同位素质量: 271.10875451
• SMILES: c1(c(onc1C)C)CNCc1c(onc1C)C.Cl
• Canonical SMILES: Cc1onc(c1CNCc1c(C)noc1C)C.Cl
• InChI: InChI=1S/C12H17N3O2.ClH/c1-7-11(9(3)16-14-7)5-13-6-12-8(2)15-17-10(12)4;/h13H,5-6H2,1-4H3;1H
• InChIKey: CULWAOAGHFBWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis[(dimethyl-1,2-oxazol-4-yl)methyl]amine hydrochloride
• IUPAC传统名: bis[(dimethyl-1,2-oxazol-4-yl)methyl]amine hydrochloride
• 别名: bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amine hydrochloride

登记号

• MDL号: MFCD19686337
• PubChem SID: 164333051
• PubChem CID: 54594513

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.331922
• LogD (pH = 7.4): 0.29415327
• Log P: 0.64702153
• 摩尔折射率: 66.285 cm^3
• 极化性: 24.172834 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 267 - 269°C
• 疏水性(logP): -0.498

产品相关信息

• 纯度: 95%