N-{7-[(1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl}-1,2,3,4-tetrahydroacridin-9-amine dihydrochloride

• ChemBase编号: 131819
• 分子式: C33H42Cl2N4
• 平均质量: 565.61938
• 单一同位素质量: 564.27865272
• SMILES: c1ccc2c(c1)c(c1c(n2)CCCC1)NCCCCCCCNc1c2ccccc2nc2c1CCCC2.Cl.Cl
• Canonical SMILES: C(CCCNc1c2CCCCc2nc2c1cccc2)CCCNc1c2CCCCc2nc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C33H40N4.2ClH/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33;;/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37);2*1H
• InChIKey: RHKXINFBJWDTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{7-[(1,2,3,4-tetrahydroacridin-9-yl)amino]heptyl}-1,2,3,4-tetrahydroacridin-9-amine dihydrochloride
• IUPAC传统名: N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]-1,2,3,4-tetrahydroacridin-9-amine dihydrochloride
• 别名: heptylene-bis(tacrine) dihydrochloride; heptylene-bis(THA) dihydrochloride; 9-Amino-1,2,3,4-tetrahydroacridine bis 1,7-heptylene dihydrochloride

登记号

• CAS号: 224445-12-9
• MDL号: MFCD08062163
• PubChem SID: 24890669; 162226096
• PubChem CID: 9959612

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.005838
• LogD (pH = 7.4): 4.926837
• Log P: 7.599201
• 摩尔折射率: 155.807 cm^3
• 极化性: 61.4418 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >10 mg/mL
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38
• 安全公开号: 26-36-45
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: >97%

详细说明

Sigma Aldrich - A256

Caution
Extremely hygroscopic; store desiccated
Legal Information
Sold under exclusive license from Mayo Foundation for Medical Education and Research.