4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid

• ChemBase编号: 31032
• 分子式: C11H10N2O3S
• 平均质量: 250.2737
• 单一同位素质量: 250.04121319
• SMILES: c12c(nc3n(c1=O)CCC3)sc(c2C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)n1c(n2)CCC1
• InChI: InChI=1S/C11H10N2O3S/c1-5-7-9(17-8(5)11(15)16)12-6-3-2-4-13(6)10(7)14/h2-4H2,1H3,(H,15,16)
• InChIKey: CGMSUQZPVGUTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-triene-5-carboxylic acid; 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-triene-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^3,^7]dodeca-3(7),4,8-triene-5-carboxylic acid; 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-triene-5-carboxylic acid
• 别名: 3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxylic acid; 3-Methyl-4-oxo-4,6,7,8-tetrahydro-pyrrolo[1,2-a]-thieno[2,3-d]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD04624240
• PubChem SID: 160994339
• PubChem CID: 2400438

理论计算性质

• Acid pKa: 3.1604612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8528559
• LogD (pH = 7.4): -1.9802884
• Log P: 1.3008399
• 摩尔折射率: 63.5291 cm^3
• 极化性: 22.72808 Å^3
• 极化表面积: 69.97 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: 281 - 283°C
• 疏水性(logP): 1.039

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%