2-[4-(dimethylamino)-2-hydroxybenzoyl]-5-nitrobenzoic acid

• ChemBase编号: 163721
• 分子式: C16H14N2O6
• 平均质量: 330.29216
• 单一同位素质量: 330.08518618
• SMILES: c1c(ccc(c1O)C(=O)c1ccc(cc1C(=O)O)[N+](=O)[O-])N(C)C
• Canonical SMILES: Oc1cc(ccc1C(=O)c1ccc(cc1C(=O)O)[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C16H14N2O6/c1-17(2)9-3-6-12(14(19)8-9)15(20)11-5-4-10(18(23)24)7-13(11)16(21)22/h3-8,19H,1-2H3,(H,21,22)
• InChIKey: PRRWAMBIGMTQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-2-hydroxybenzoyl]-5-nitrobenzoic acid
• IUPAC传统名: 2-[4-(dimethylamino)-2-hydroxybenzoyl]-5-nitrobenzoic acid
• 别名: 2-(4-Dimethylamino-2-hydroxybenzoyl)-5-nitrobenzoic Acid; 2'-Carboxy-4-dimethylamino-2-hydroxy-4'-nitrobenzophenone

登记号

• CAS号: 166442-35-9
• PubChem SID: 162257856
• PubChem CID: 4415569

理论计算性质

• 摩尔折射率: 87.6239 cm^3
• 极化性: 31.693302 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.117513
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0163263
• LogD (pH = 7.4): -0.039544977
• Log P: 3.0598707

详细说明

Toronto Research Chemicals - C177900

An intermediate used for the preparation of rhodamine derivatives as fluorescent labels.