ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate

• ChemBase编号: 33256
• 分子式: C11H10N2O3
• 平均质量: 218.2087
• 单一同位素质量: 218.06914219
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)9-12-8-6-4-3-5-7(8)10(14)13-9/h3-6H,2H2,1H3,(H,12,13,14)
• InChIKey: BMCAWNQKVVTNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate
• IUPAC传统名: ethyl 4-oxo-3H-quinazoline-2-carboxylate
• 别名: 4-喹唑啉酮-2-甲酸乙酯; 3,4-Dihydro-2-(ethoxycarbonyl)-4-oxoquinazoline; Ethyl 1,4-dihydro-4-oxoquinazoline-2-carboxylate; Ethyl 3,4-dihydro-4-oxoquinazoline-2-carboxylate; 4-Quinazolone-2-carboxylic acid ethyl ester; Ethyl 4-oxo-3,4-dihydro-2-quinazolinecarboxylate; Ethyl 4-quinazolone-2-carboxylate; ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate

登记号

• CAS号: 29113-33-5
• MDL号: MFCD00051583; MFCD00128486
• Beilstein号: 190186
• PubChem SID: 160996563; 24879515
• PubChem CID: 293295

理论计算性质

• Acid pKa: 6.9278173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4549952
• LogD (pH = 7.4): 0.9972469
• Log P: 1.46907
• 摩尔折射率: 58.7025 cm^3
• 极化性: 21.320978 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 189-193 °C(lit.); 189-193°C; 189-193°C; 190 - 192°C; 197 - 199 °C
• 疏水性(logP): 0.476

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false; 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C11H10N2O3

详细说明

Sigma Aldrich - 556033

包装
1, 5 g in glass bottle