2-methyl-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 30509
• 分子式: C5H5NO3
• 平均质量: 127.0981
• 单一同位素质量: 127.02694303
• SMILES: c1(nc(oc1)C)C(=O)O
• Canonical SMILES: Cc1nc(co1)C(=O)O
• InChI: InChI=1S/C5H5NO3/c1-3-6-4(2-9-3)5(7)8/h2H,1H3,(H,7,8)
• InChIKey: IARMCEYEYXXEOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-methyl-1,3-oxazole-4-carboxylic acid
• 别名: 2-甲基噁唑-4-羧酸; 2-methyloxazole-4-carboxylic acid; 2-Methyl-1,3-oxazole-4-carboxylic acid; 2-Methyloxazole-4-carboxylic acid; 4-Carboxy-2-methyl-1,3-oxazole; 2-Methyl-1,3-oxazole-4-carboxylic acid; 2-Methyl-oxazole-4-carboxylic acid

登记号

• CAS号: 23062-17-1; 23012-17-1
• MDL号: MFCD00234078
• PubChem SID: 160993816
• PubChem CID: 539404

理论计算性质

• Acid pKa: 3.9352484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4901124
• LogD (pH = 7.4): -3.1133935
• Log P: 0.08163516
• 摩尔折射率: 28.0923 cm^3
• 极化性: 10.595478 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: 182-187 °C; 182-189°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 德国WGK号: 1
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5NO3

详细说明

Sigma Aldrich - 705969

包装
1 g in glass bottle
Application
Reactant for:
• Solid-phase preparation of (heteroaryl)carbonyl-substituted dipeptides as human protease activated receptor 2 affectors1
• Pd-catalyzed decarboxylative C-H cross-coupling2
• Stereoselective preparation of 3-amino-N-(phenylsulfonyl)alanines as inhibitors of ανβ3 integrin3