5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 14046
• 分子式: C8H6N2O3S
• 平均质量: 210.20984
• 单一同位素质量: 210.00991306
• SMILES: c12c(c(sc1nc[nH]c2=O)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C8H6N2O3S/c1-3-4-6(11)9-2-10-7(4)14-5(3)8(12)13/h2H,1H3,(H,12,13)(H,9,10,11)
• InChIKey: CYNGLBSDKJIAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-Methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid; 5-Methyl-4-oxo-3,4-dihydro-thieno-[2,3-d]pyrimidine-6-carboxylic acid; 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

登记号

• CAS号: 101667-97-4
• MDL号: MFCD08731713; MFCD00463620
• PubChem SID: 160977353
• PubChem CID: 405802

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 3.1549242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3520306
• LogD (pH = 7.4): -2.480921
• Log P: 0.8573828
• 摩尔折射率: 51.2466 cm^3
• 极化性: 17.991692 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 1

分子性质

理化性质

• 熔点: 249 - 251°C
• 分配系数: 0.23
• 疏水性(logP): 0.39

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%