ethyl 2-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 298937
• 分子式: C13H13NO3S
• 平均质量: 263.31222
• 单一同位素质量: 263.06161428
• SMILES: Oc1cc(ccc1)c1sc(c(n1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cccc(c1)O
• InChI: InChI=1S/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-5-4-6-10(15)7-9/h4-7,15H,3H2,1-2H3
• InChIKey: RBLKTMVSJHHLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
• 别名: 2-(3-羟基苯基)-4-甲基噻唑-5-羧酸乙酯; 2-(3-Hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-(3-hydroxyphenyl)-4-methylthiazole-5-carboxylate

登记号

• MDL号: MFCD20265360
• PubChem SID: 180684468
• PubChem CID: 57495753

理论计算性质

• Acid pKa: 9.463815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9772882
• LogD (pH = 7.4): 2.9736283
• Log P: 2.977338
• 摩尔折射率: 79.4984 cm^3
• 极化性: 27.046108 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501

产品相关信息

• 纯度: 97%