2,3-dihydro-1,4-benzodioxin-6-yl(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

• ChemBase编号: 276932
• 分子式: C12H14ClN3O3
• 平均质量: 283.71086
• 单一同位素质量: 283.072369
• SMILES: c1(nc(on1)C)C(c1cc2c(OCCO2)cc1)N.Cl
• Canonical SMILES: Cc1onc(n1)C(c1ccc2c(c1)OCCO2)N.Cl
• InChI: InChI=1S/C12H13N3O3.ClH/c1-7-14-12(15-18-7)11(13)8-2-3-9-10(6-8)17-5-4-16-9;/h2-3,6,11H,4-5,13H2,1H3;1H
• InChIKey: IHMKSYGEIPYYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydro-1,4-benzodioxin-6-yl(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl(5-methyl-1,2,4-oxadiazol-3-yl)methanamine hydrochloride

登记号

• MDL号: MFCD19686272
• PubChem SID: 164332842
• PubChem CID: 54594431

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.577637
• LogD (pH = 7.4): 0.79010785
• Log P: 0.93900526
• 摩尔折射率: 64.4142 cm^3
• 极化性: 24.512997 Å^3
• 极化表面积: 83.4 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: 229 - 231°C
• 疏水性(logP): -0.013

产品相关信息

• 纯度: 95%