2-[4-(dimethylamino)-2-hydroxybenzoyl]-4-acetamidobenzoic acid

• ChemBase编号: 158867
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: c1c(ccc(c1O)C(=O)c1cc(ccc1C(=O)O)NC(=O)C)N(C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)c1ccc(cc1O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H18N2O5/c1-10(21)19-11-4-6-13(18(24)25)15(8-11)17(23)14-7-5-12(20(2)3)9-16(14)22/h4-9,22H,1-3H3,(H,19,21)(H,24,25)
• InChIKey: WCNJYYOJSXOYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-2-hydroxybenzoyl]-4-acetamidobenzoic acid
• IUPAC传统名: 2-[4-(dimethylamino)-2-hydroxybenzoyl]-4-acetamidobenzoic acid
• 别名: 4-(Acetylamino)-2-[4-(dimethylamino)-2-hydroxybenzoyl]benzoic Acid; 5'-Acetamido-2'-carboxy-4-dimethylamino-2-hydroxybenzophenone

登记号

• CAS号: 166442-37-1
• PubChem SID: 162253002
• PubChem CID: 4396772

理论计算性质

• Acid pKa: 3.5523036
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.79427093
• LogD (pH = 7.4): -0.92753303
• Log P: 2.5434382
• 摩尔折射率: 95.1622 cm^3
• 极化性: 34.65105 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Brown Plates
• 熔点: 228-229°C dec.

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A147505

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