4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid

• ChemBase编号: 249071
• 分子式: C14H17NO6
• 平均质量: 295.28788
• 单一同位素质量: 295.10558727
• SMILES: [N+](=O)(c1cc(C2(OCC(CO2)(C)C)C)c(C(=O)O)cc1)[O-]
• Canonical SMILES: OC(=O)c1ccc(cc1C1(C)OCC(CO1)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H17NO6/c1-13(2)7-20-14(3,21-8-13)11-6-9(15(18)19)4-5-10(11)12(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: GBUSGOLTSBLLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid
• IUPAC传统名: 4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid
• 别名: 4-nitro-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)benzoic acid

登记号

• MDL号: MFCD09878459
• PubChem SID: 164304981
• PubChem CID: 18551220

理论计算性质

• Acid pKa: 2.9922822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3640597
• LogD (pH = 7.4): -0.64183605
• Log P: 2.833665
• 摩尔折射率: 74.6646 cm^3
• 极化性: 28.17776 Å^3
• 极化表面积: 101.58 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

• 疏水性(logP): 2.187

产品相关信息

• 纯度: 95%