1-[(2-hydroxyethyl)amino]-4-[(3-hydroxypropyl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 291198
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: O=C1c2c(cccc2)C(=O)c2c(NCCCO)ccc(NCCO)c12
• Canonical SMILES: OCCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCCO
• InChI: InChI=1S/C19H20N2O4/c22-10-3-8-20-14-6-7-15(21-9-11-23)17-16(14)18(24)12-4-1-2-5-13(12)19(17)25/h1-2,4-7,20-23H,3,8-11H2
• InChIKey: XWIBNOGPNKMAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxyethyl)amino]-4-[(3-hydroxypropyl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 1-[(2-hydroxyethyl)amino]-4-[(3-hydroxypropyl)amino]anthracene-9,10-dione
• 别名: 1-((2-Hydroxyethyl)amino)-4-((3-hydroxypropyl)amino)anthracene-9,10-dione

登记号

• CAS号: 67674-26-4
• MDL号: MFCD16038741
• PubChem SID: 180676729
• PubChem CID: 105526

理论计算性质

• Acid pKa: 15.426382
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.8111869
• LogD (pH = 7.4): 1.8435888
• Log P: 1.8440181
• 摩尔折射率: 98.9886 cm^3
• 极化性: 36.037304 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%