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110859-69-3 分子结构
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4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid

ChemBase编号:16684
分子式:C6H8N2O2S
平均质量:172.20492
单一同位素质量:172.03064851
SMILES和InChIs

SMILES:
c1(c(nc(s1)NC)C)C(=O)O
Canonical SMILES:
CNc1nc(c(s1)C(=O)O)C
InChI:
InChI=1S/C6H8N2O2S/c1-3-4(5(9)10)11-6(7-2)8-3/h1-2H3,(H,7,8)(H,9,10)
InChIKey:
STAHVMUZZJQAEQ-UHFFFAOYSA-N

引用这个纪录

CBID:16684 http://www.chembase.cn/molecule-16684.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid
IUPAC传统名
4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid
别名
4-methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid
4-Methyl-2-(methylamino)-1,3-thiazole-5-carboxylic acid
4-Methyl-2-methylamino-thiazole-5-carboxylic acid
4-methyl-2-(methylamino)thiazole-5-carboxylic acid
CAS号
110859-69-3
MDL号
MFCD02855638
PubChem SID
160979991
PubChem CID
742073

理论计算性质

理论计算性质

JChem
Acid pKa 3.904761  质子受体
质子供体 LogD (pH = 5.5) -0.9042101 
LogD (pH = 7.4) -2.5077436  Log P 0.71045923 
摩尔折射率 42.5653 cm3 极化性 15.335616 Å3
极化表面积 62.22 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

安全信息 产品相关信息 生物活性(PubChem)
保存注意事项
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TSCA收录
false expand 查看数据来源
Empirical Formula (Hill Notation)
C6H8N2O2S expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  CBR01089 external link
Analysis Note
may contain up to 0.5 eq water
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
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参考文献

参考文献

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专利

专利

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