(4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase编号: 230737
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1ccc(N(C)C)cc1)C
• Canonical SMILES: CC1C/C(=C\c2ccc(cc2)N(C)C)/c2c(C1)c(C(=O)O)c1c(n2)cccc1
• InChI: InChI=1S/C24H24N2O2/c1-15-12-17(14-16-8-10-18(11-9-16)26(2)3)23-20(13-15)22(24(27)28)19-6-4-5-7-21(19)25-23/h4-11,14-15H,12-13H2,1-3H3,(H,27,28)/b17-14+
• InChIKey: UQRGKXSRIBANQM-SAPNQHFASA-N

名称和登记号

名称

• IUPAC标准名: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC传统名: (4E)-4-{[4-(dimethylamino)phenyl]methylidene}-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
• 别名: 4-(4-Dimethylamino-benzylidene)-2-methyl-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

登记号

• MDL号: MFCD03949004
• PubChem SID: 164286647
• PubChem CID: 5823773

理论计算性质

• Acid pKa: 3.5611079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7398748
• LogD (pH = 7.4): 2.3595202
• Log P: 4.351205
• 摩尔折射率: 113.4175 cm^3
• 极化性: 43.885265 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 6.222

产品相关信息

• 纯度: 95%