3-({[bis(2-chloroethyl)amino][(3-hydroxypropyl)amino]phosphoryl}amino)propan-1-ol

• ChemBase编号: 162246
• 分子式: C10H24Cl2N3O3P
• 平均质量: 336.195621
• 单一同位素质量: 335.09323363
• SMILES: P(=O)(NCCCO)(N(CCCl)CCCl)NCCCO
• Canonical SMILES: ClCCN(P(=O)(NCCCO)NCCCO)CCCl
• InChI: InChI=1S/C10H24Cl2N3O3P/c11-3-7-15(8-4-12)19(18,13-5-1-9-16)14-6-2-10-17/h16-17H,1-10H2,(H2,13,14,18)
• InChIKey: VZNVPTKBTWQELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[bis(2-chloroethyl)amino][(3-hydroxypropyl)amino]phosphoryl}amino)propan-1-ol
• IUPAC传统名: 3-{[bis(2-chloroethyl)amino(3-hydroxypropyl)aminophosphoryl]amino}propan-1-ol
• 别名: Cyclophosphamide Impurity A; N,N-Bis(2-chloroethyl)-N',N''-bis(3-hydroxypropyl)phosphoric Triamide

登记号

• PubChem SID: 162256381
• PubChem CID: 71314057

理论计算性质

• Acid pKa: 14.190855
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7813349
• LogD (pH = 7.4): -1.7813325
• Log P: -1.7813323
• 摩尔折射率: 79.8469 cm^3
• 极化性: 32.038486 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B418930

An impurity of Cyclophosphamide (C988580).