diethyl (2-methylpyrrolidin-2-yl)phosphonate

• ChemBase编号: 167357
• 分子式: C9H20NO3P
• 平均质量: 221.233761
• 单一同位素质量: 221.11808014
• SMILES: C1CNC(C1)(C)P(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C1(C)CCCN1)OCC
• InChI: InChI=1S/C9H20NO3P/c1-4-12-14(11,13-5-2)9(3)7-6-8-10-9/h10H,4-8H2,1-3H3
• InChIKey: UJLWZCRCTUPTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl (2-methylpyrrolidin-2-yl)phosphonate
• IUPAC传统名: diethyl 2-methylpyrrolidin-2-ylphosphonate
• 别名: P-(2-Methyl-2-pyrrolidinyl)phosphonic Acid Diethyl Ester; 2-Diethoxyphosphinyl-2-methylpyrrolidine; 2-Methyl-2-diethoxyphosphorylpyrrolidine; Diethyl (2-Methylpyrrolidin-2-yl)phosphate

登记号

• CAS号: 157230-68-7
• PubChem SID: 162261490
• PubChem CID: 5007980

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7117535
• LogD (pH = 7.4): -0.041212868
• Log P: 1.2414048
• 摩尔折射率: 56.1464 cm^3
• 极化性: 22.806288 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Colourless Oil

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - D444550

A β-Phosphorylated pyrrolidine.