2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 101959
• 分子式: C13H11NO3S
• 平均质量: 261.29634
• 单一同位素质量: 261.04596422
• SMILES: c1(sc(nc1C)c1cc2c(OCC2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C13H11NO3S/c1-7-11(13(15)16)18-12(14-7)9-2-3-10-8(6-9)4-5-17-10/h2-3,6H,4-5H2,1H3,(H,15,16)
• InChIKey: DCXMMNGTUXDRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• 别名: 2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

登记号

• CAS号: 690632-04-3
• MDL号: MFCD01313483
• PubChem SID: 162088572
• PubChem CID: 2798545

理论计算性质

• Acid pKa: 3.0793374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06527011
• LogD (pH = 7.4): -1.0047678
• Log P: 2.4604187
• 摩尔折射率: 77.7726 cm^3
• 极化性: 26.070822 Å^3
• 极化表面积: 59.42 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

• 纯度: 97%