[amino(but-3-en-1-yloxy)phosphoryl]bis(2-chloroethyl)amine

• ChemBase编号: 163154
• 分子式: C8H17Cl2N2O2P
• 平均质量: 275.112541
• 单一同位素质量: 274.04046978
• SMILES: O(P(=O)(N(CCCl)CCCl)N)CCC=C
• Canonical SMILES: ClCCN(P(=O)(OCCC=C)N)CCCl
• InChI: InChI=1S/C8H17Cl2N2O2P/c1-2-3-8-14-15(11,13)12(6-4-9)7-5-10/h2H,1,3-8H2,(H2,11,13)
• InChIKey: UBJAZFXJPCTQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(but-3-en-1-yloxy)phosphoryl]bis(2-chloroethyl)amine
• IUPAC传统名: [amino(but-3-en-1-yloxy)phosphoryl]bis(2-chloroethyl)amine
• 别名: N,N-Bis(2-chloroethyl)-phosphorodiamidic Acid 3-Butenyl Ester; 3-Butenyl N,N-Bis(2-chloroethyl)phosphorodiamidate; NSC 154039; O-(3-Butenyl)-N,N-bis(2-chloroethyl)phosphorodiamidate

登记号

• CAS号: 39800-29-8
• PubChem SID: 162257289
• PubChem CID: 290494

理论计算性质

• Acid pKa: 14.686546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0043478
• LogD (pH = 7.4): 1.0043478
• Log P: 1.0043478
• 摩尔折射率: 64.6027 cm^3
• 极化性: 25.638372 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - B690208

An antitumor agent.

参考文献

• Moon, Ki-Y., et al.: J. Med. Chem., 38, 848 (1995)