2-(2,5-dioxoimidazolidin-4-yl)acetic acid

• ChemBase编号: 34842
• 分子式: C5H6N2O4
• 平均质量: 158.11214
• 单一同位素质量: 158.03275668
• SMILES: N1C(=O)NC(C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)
• InChIKey: DQQLZADYSWBCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)acetic acid
• IUPAC传统名: (2,5-dioxoimidazolidin-4-yl)acetic acid
• 别名: 5-海因乙酸; 乙内酰脲-5-乙酸; (2,5-Dioxoimidazolidin-4-yl)acetic acid; 5-Hydantoinacetic acid; HYDANTOIN-5-ACETIC ACID; 2,4-Dioxoimidazolidine-5-acetic acid; DL-5-(Carboxymethyl)hydantoin; Hydantoin-5-acetic acid; 2,4-Imidazolidinedione-5-acetic acid; 2-(2,5-dioxoimidazolidin-4-yl)acetic acid

登记号

• CAS号: 5427-26-9
• EC号: 226-574-4
• MDL号: MFCD00005267
• Beilstein号: 83035
• PubChem SID: 160998149; 24888300
• PubChem CID: 95492

理论计算性质

• Acid pKa: 3.7386549
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2847433
• LogD (pH = 7.4): -4.8140016
• Log P: -1.5232681
• 摩尔折射率: 31.5754 cm^3
• 极化性: 12.478441 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 214-215 °C (dec.)(lit.); ca 217°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C5H6N2O4

详细说明

MP Biomedicals - 02101989

Crystalline

Sigma Aldrich - 850624

包装
5 g in glass bottle
Application
Reactant for synthesis of:
• Nonfolate compounds as antiparasitic agents inhibiting pteridine reductase1
• 2,4-Azolidinedione-acetic acid derivatives as anticancer agents2
• Anti-inflammatory and analgesic drugs3,4
• Amides via polystyrene-supported N-hydroxybenxotriazole resin5