3,3-dimethyl-8-oxa-2,4,5-triazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene hydrochloride

• ChemBase编号: 264179
• 分子式: C11H14ClN3O
• 平均质量: 239.70136
• 单一同位素质量: 239.08253976
• SMILES: N12C(=NNC1(C)C)COc1c2cccc1.Cl
• Canonical SMILES: CC1(C)NN=C2N1c1ccccc1OC2.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c1-11(2)13-12-10-7-15-9-6-4-3-5-8(9)14(10)11;/h3-6,13H,7H2,1-2H3;1H
• InChIKey: QZWGEKHCWBQDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-8-oxa-2,4,5-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),5,10,12-tetraene hydrochloride
• IUPAC传统名: 3,3-dimethyl-8-oxa-2,4,5-triazatricyclo[7.4.0.0^2,^6]trideca-1(9),5,10,12-tetraene hydrochloride
• 别名: 3,3-dimethyl-8-oxa-2,4,5-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),5,10,12-tetraene hydrochloride

登记号

• MDL号: MFCD13196273
• PubChem SID: 164320089
• PubChem CID: 45792510

理论计算性质

• Acid pKa: 19.76259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2815508
• LogD (pH = 7.4): 1.2815799
• Log P: 1.2815802
• 摩尔折射率: 68.6332 cm^3
• 极化性: 22.041288 Å^3
• 极化表面积: 36.86 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 188 - 190°C
• 疏水性(logP): 2.55

产品相关信息

• 纯度: 95%