tris(2H4)aziridin-1-yl-λ5-phosphanethione

• ChemBase编号: 179000
• 分子式: C6H12N3PS
• 平均质量: 189.218341
• 单一同位素质量: 189.04895503
• SMILES: S=P(N1CC1)(N1CC1)N1CC1
• Canonical SMILES: S=P(N1CC1)(N1CC1)N1CC1
• InChI: InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
• InChIKey: FOCVUCIESVLUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tris(^2H₄)aziridin-1-yl-λ^5-phosphanethione
• IUPAC传统名: tris(^2H₄)aziridin-1-yl-λ^5-phosphanethione
• 别名: 1,1’,1’’-Phosphinothioylidynetrisaziridine-d12; Tris(1-aziridinyl)phosphine-d12 Sulfide; AI 3-24916-d12; CBC 806495-d12; Girostan-d12; N,N’,N’’-Triethylenethiophosphoramide-d12; Oncotepa-d12; Oncothio-tepa-d12; Oncotiotepa-d12; Phosphorothioic Acid Triethylenetriamide-d12; Tespamin-d12; Tespamine-d12; Tris(aziridinyl)phosphine-thioxide-d12; Thio-TEPA-d12; Triethylenethiophosphoramide-d12

登记号

• PubChem SID: 164234910
• PubChem CID: 71752729

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0273812
• LogD (pH = 7.4): -1.0273805
• Log P: -1.0273805
• 摩尔折射率: 50.7222 cm^3
• 极化性: 20.821974 Å^3
• 极化表面积: 9.03 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

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 47-49°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T776652

Labelled Triethylenethiophosphoramide. This substance is listed as a known human carcinogen. It is useful for the treatment of cancers, especially cancers resistant to chemotherapy. Antineoplastic.

参考文献

• Kyriakou, C., et al.: J. Clin. Oncol., 27, 3262 (2009)