3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase编号: 85601
• 分子式: C11H7Cl2NO3
• 平均质量: 272.08418
• 单一同位素质量: 270.98029845
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)O
• Canonical SMILES: Clc1cccc(c1c1noc(c1C(=O)O)C)Cl
• InChI: InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
• InChIKey: WQXUUMUOERZZAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC传统名: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• 别名: 3-(2,6-二氯苯基)-5-甲基异唑-4-羧酸; 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic Acid; 5-Methyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylic Acid; 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic Acid; 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid; 4-Carboxy-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole; 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid

登记号

• CAS号: 3919-76-4
• EC号: 223-487-3
• MDL号: MFCD00051658
• Beilstein号: 806524
• PubChem SID: 162072717
• PubChem CID: 77521

理论计算性质

• Acid pKa: 3.9189513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.848655
• LogD (pH = 7.4): 0.23239721
• Log P: 3.4361005
• 摩尔折射率: 64.2797 cm^3
• 极化性: 25.222607 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Off-white Solid
• 熔点: 128 - 130°C; 221-225°C; 221-225°C
• 疏水性(logP): 2.465

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive
• 欧盟危险性物质标志: X
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%

详细说明

Toronto Research Chemicals - D435975

Used in the preparation of isoxazolyl penicillin derivatives.