2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid hydrochloride

• ChemBase编号: 237857
• 分子式: C11H12ClF3N2O2
• 平均质量: 296.6733896
• 单一同位素质量: 296.05393997
• SMILES: c12c(C(F)(F)F)nc(nc1CCC(C2)C(=O)O)C.Cl
• Canonical SMILES: Cc1nc2CCC(Cc2c(n1)C(F)(F)F)C(=O)O.Cl
• InChI: InChI=1S/C11H11F3N2O2.ClH/c1-5-15-8-3-2-6(10(17)18)4-7(8)9(16-5)11(12,13)14;/h6H,2-4H2,1H3,(H,17,18);1H
• InChIKey: AQFMIHXKUJNSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid hydrochloride
• IUPAC传统名: 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid hydrochloride
• 别名: 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid hydrochloride

登记号

• MDL号: MFCD22375285
• PubChem SID: 164293767
• PubChem CID: 71756027

理论计算性质

• Acid pKa: 3.6321702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5149641
• LogD (pH = 7.4): -0.98651344
• Log P: 2.3846753
• 摩尔折射率: 56.2467 cm^3
• 极化性: 20.68411 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 203 - 205°C
• 疏水性(logP): 1.342

产品相关信息

• 纯度: 95%