1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperazine dihydrochloride

• ChemBase编号: 256381
• 分子式: C10H19Cl2N3O
• 平均质量: 268.18336
• 单一同位素质量: 267.0905176
• SMILES: c1(c(onc1C)C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1onc(c1CN1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C10H17N3O.2ClH/c1-8-10(9(2)14-12-8)7-13-5-3-11-4-6-13;;/h11H,3-7H2,1-2H3;2*1H
• InChIKey: CDMFODORDMENTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperazine dihydrochloride
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperazine dihydrochloride
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]piperazine dihydrochloride

登记号

• MDL号: MFCD10686874
• PubChem SID: 164312291
• PubChem CID: 42933684

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0674303
• LogD (pH = 7.4): -1.7459325
• Log P: 0.074191116
• 摩尔折射率: 56.5393 cm^3
• 极化性: 21.365442 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 224 - 226°C
• 疏水性(logP): 0.292

产品相关信息

• 纯度: 95%