1-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase编号: 38300
• 分子式: C5H5NO3
• 平均质量: 127.0981
• 单一同位素质量: 127.02694303
• SMILES: C1=CC(=O)N(C1=O)CO
• Canonical SMILES: OCN1C(=O)C=CC1=O
• InChI: InChI=1S/C5H5NO3/c7-3-6-4(8)1-2-5(6)9/h1-2,7H,3H2
• InChIKey: BHPDNFUVYQFFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC传统名: 1-(hydroxymethyl)pyrrole-2,5-dione
• 别名: N-Hydroxymethylmaleimide; N-Methylolmaleimide; N-(Hydroxymethyl)maleimide; 1-(Hydroxymethyl)-1H-pyrrole-2,5-dione; N-Maleimidomethanol

登记号

• CAS号: 5063-96-7
• MDL号: MFCD09753640
• PubChem SID: 161001607
• PubChem CID: 227678

理论计算性质

• Acid pKa: 13.905349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9922279
• LogD (pH = 7.4): -0.9922281
• Log P: -0.9922279
• 摩尔折射率: 29.3499 cm^3
• 极化性: 11.009484 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 95-98°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT
• TSCA收录: false

详细说明

Toronto Research Chemicals - M138675

A sulfhydryl reactive crosslinking reagent.