2-[(2-chloroethyl)amino]-1,3,2λ5-oxazaphosphinan-2-one

• ChemBase编号: 165524
• 分子式: C5H12ClN2O2P
• 平均质量: 198.587741
• 单一同位素质量: 198.03249194
• SMILES: C1COP(=O)(NC1)NCCCl
• Canonical SMILES: ClCCNP1(=O)NCCCO1
• InChI: InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)
• InChIKey: DZKGMGPLDJOVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloroethyl)amino]-1,3,2λ^5-oxazaphosphinan-2-one
• IUPAC传统名: 3-dechloroethylifosfamide
• 别名: N-(2-Chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-Oxide; 2-(2-Chloroethylamino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide; 3-Dechloroethylifosfamide; Asta 4968; Dechloroethylcyclophosphamide; Monochloroethylcyclophosphamide; N-Dechloroethyl Cyclophosphamide

登记号

• CAS号: 36761-83-8
• PubChem SID: 162259657
• PubChem CID: 114861

理论计算性质

• Acid pKa: 12.733573
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.7916182
• LogD (pH = 7.4): -0.79162
• Log P: -0.7916182
• 摩尔折射率: 44.2381 cm^3
• 极化性: 17.82817 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D226400

A metabolite of Cyclophosphamide (C988580).

参考文献

• Bohnenstengel, F., et al.: Eur. J. Clin. Pharmacol., 51, 297 (1996)
• Busse, D., et al.: J. Clin. Oncol., 15, 188 (1996)
• Roy, P., et al.: Drug Metab. Dispos., 27, 655 (1996)