6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid

• ChemBase编号: 83120
• 分子式: C7H6N2O2S
• 平均质量: 182.19974
• 单一同位素质量: 182.01499844
• SMILES: n12c(nc(c1C(=O)O)C)scc2
• Canonical SMILES: Cc1nc2n(c1C(=O)O)ccs2
• InChI: InChI=1S/C7H6N2O2S/c1-4-5(6(10)11)9-2-3-12-7(9)8-4/h2-3H,1H3,(H,10,11)
• InChIKey: VSQMBZXCDDTZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
• IUPAC传统名: 6-methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
• 别名: 6-Methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid; 6-Methylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid

登记号

• CAS号: 77628-51-4
• MDL号: MFCD02083132
• PubChem SID: 162070239
• PubChem CID: 329979

理论计算性质

• Acid pKa: 3.4940298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7087196
• LogD (pH = 7.4): -2.929663
• Log P: 0.12140607
• 摩尔折射率: 55.2376 cm^3
• 极化性: 16.212942 Å^3
• 极化表面积: 54.6 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

• 分配系数: 0.119

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C7H6N2O2S

详细说明

Sigma Aldrich - CBR00205

Other Notes
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