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

• ChemBase编号: 158866
• 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)c1ccc(cc1C(=O)O)NC(=O)C)N(C)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)O)C(=O)c1ccc(cc1O)N(C)C
• InChI: InChI=1S/C18H18N2O5/c1-10(21)19-11-4-6-13(15(8-11)18(24)25)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: RLVHXZUZNQEOCM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 166442-36-0
• PubChem SID: 162253001
• PubChem CID: 3284078

理论计算性质

• Acid pKa: 3.3409173
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5645984
• LogD (pH = 7.4): -0.98524356
• Log P: 2.4723742
• 摩尔折射率: 95.1622 cm^3
• 极化性: 34.651012 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: DMSO; Methanol
• 外观: Pale Yellow Powder
• 熔点: 218-220°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A147500

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