4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 163696
• 分子式: C12H15NO4
• 平均质量: 237.2518
• 单一同位素质量: 237.10010797
• SMILES: C1(CCC(CC1)C(=O)O)CN1C(=O)C=CC1=O
• Canonical SMILES: OC(=O)C1CCC(CC1)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C12H15NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h5-6,8-9H,1-4,7H2,(H,16,17)
• InChIKey: LQILVUYCDHSGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
• 别名: 4-[(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexanecarboxylic Acid; N-[4-(-Carboxycyclohexylmethyl)]maleimide; N-(4-Carboxycyclohexylmethyl)maleimide; 4-(Maleimidomethyl)cyclohexanecarboxylic Acid

登记号

• CAS号: 64987-82-2
• PubChem SID: 162257831
• PubChem CID: 11548799

理论计算性质

• Acid pKa: 4.2395515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35652652
• LogD (pH = 7.4): -2.0813582
• Log P: 0.92480093
• 摩尔折射率: 60.233 cm^3
• 极化性: 23.016174 Å^3
• 极化表面积: 74.68 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; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid; White Solid
• 熔点: 157-158°C; 157-159°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C177860

A sulfhydryl crosslinking reagent.

Toronto Research Chemicals - M139030

An amino reactive reagent.

参考文献

• Casale, G., et al.: Chem. Res. Toxicol., 9, 1037 (1996)
• Misra, A., et al.: Bioorg. Med. Chem. Lett., 17, 3749 (1996)