5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 24661
• 分子式: C5H5NO3
• 平均质量: 127.0981
• 单一同位素质量: 127.02694303
• SMILES: c1(noc(c1)C)C(=O)O
• Canonical SMILES: Cc1cc(no1)C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)
• InChIKey: BNMPIJWVMVNSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1,2-oxazole-3-carboxylic acid
• 别名: 5-甲基异噁唑-3-甲酸; 3-Carboxy-5-methylisoxazole; 5-Methyl-3-isoxazolecarboxylic acid; 5-Methylisoxazole-3-carboxylic acid; 5-Methylisoxazole-3-carboxylic acid

登记号

• CAS号: 3405-77-4
• EC号: 222-289-4
• MDL号: MFCD01318162
• Beilstein号: 114094
• PubChem SID: 24883349; 160987968
• PubChem CID: 76947

理论计算性质

• Acid pKa: 3.915788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0096961
• LogD (pH = 7.4): -2.6245775
• Log P: 0.58078575
• 摩尔折射率: 29.5339 cm^3
• 极化性: 10.600624 Å^3
• 极化表面积: 63.33 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

• 熔点: 106-110 °C(lit.); 171°C; 171-173°C

安全信息

• 保存注意事项: IRRITANT; 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C5H5NO3

详细说明

Sigma Aldrich - 644676

包装
1, 5 g in glass bottle
Application
Reactant for:
• Click/aza-Michael or Click/oligomeric alkyl carbodiimide esterification reactions1
• Preparation of aminopyrazole amide derivatives as Raf kinase inhibitors in melanoma cells2
• Preparation of trifluoromethoxyphenyl(thiazolyl)pyrroles and other heterocycle-bearing polyfunctionalized pyrroles via chain heterocyclization3