methyl 5-amino-1,2-oxazole-4-carboxylate

• ChemBase编号: 144356
• 分子式: C5H6N2O3
• 平均质量: 142.11274
• 单一同位素质量: 142.03784206
• SMILES: COC(=O)c1cnoc1N
• Canonical SMILES: COC(=O)c1cnoc1N
• InChI: InChI=1S/C5H6N2O3/c1-9-5(8)3-2-7-10-4(3)6/h2H,6H2,1H3
• InChIKey: SERNWBIIYUJWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-amino-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 5-amino-1,2-oxazole-4-carboxylate
• 别名: methyl 5-aminoisoxazole-4-carboxylate; Methyl 5-aminoisoxazole-4-carboxylate

登记号

• CAS号: 145798-74-9
• MDL号: MFCD02936655
• PubChem SID: 162238571
• PubChem CID: 4520536

理论计算性质

• Acid pKa: 13.0689945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2516289
• LogD (pH = 7.4): 0.2516323
• Log P: 0.25163323
• 摩尔折射率: 33.479 cm^3
• 极化性: 12.063664 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C5H6N2O3

详细说明

Sigma Aldrich - CBR01090

Analysis Note
may contain trace amounts of HCl
Other Notes
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