methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate

• ChemBase编号: 121850
• 分子式: C11H9ClN2O3
• 平均质量: 252.65376
• 单一同位素质量: 252.03016984
• SMILES: c1(=O)c2c(nc([nH]1)CCl)cc(C(=O)OC)cc2
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc([nH]c2=O)CCl
• InChI: InChI=1S/C11H9ClN2O3/c1-17-11(16)6-2-3-7-8(4-6)13-9(5-12)14-10(7)15/h2-4H,5H2,1H3,(H,13,14,15)
• InChIKey: AKOLVCTUEUWOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate
• IUPAC传统名: methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylate
• 别名: methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate; 2-Chloromethyl-4-oxo-3,4-dihydro-quinazoline-7-carboxylic acid methyl ester

登记号

• MDL号: MFCD04621457
• PubChem SID: 162216203
• PubChem CID: 2393465

理论计算性质

• Acid pKa: 9.533901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3142054
• LogD (pH = 7.4): 1.3114493
• Log P: 1.3142613
• 摩尔折射率: 64.1684 cm^3
• 极化性: 23.190002 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: 210 - 212°C
• 疏水性(logP): 0.942

产品相关信息

• 纯度: 95%