2,3,3-trimethyl-3H-indole-5-carboxylic acid

• ChemBase编号: 88521
• 分子式: C12H13NO2
• 平均质量: 203.23712
• 单一同位素质量: 203.09462866
• SMILES: N1=C(C(c2cc(ccc12)C(=O)O)(C)C)C
• Canonical SMILES: CC1=Nc2c(C1(C)C)cc(cc2)C(=O)O
• InChI: InChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)
• InChIKey: QUDAPQXQGBIUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trimethyl-3H-indole-5-carboxylic acid
• IUPAC传统名: 2,3,3-trimethylindole-5-carboxylic acid
• 别名: 5-Carboxy-2,3,3-trimethyl-3H-indole; 2,3,3-Trimethylindolenine-5-carboxylic acid; 2,3,3-Trimethyl-3H-indole-5-carboxylic acid; 2,3,3-Trimethyl-3H-indole-5-carboxylic Acid; 2,3,3-Trimethyl-5-carboxyindolenine

登记号

• CAS号: 84100-84-5
• PubChem SID: 162075463
• PubChem CID: 3019696

理论计算性质

• Acid pKa: 3.3779554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5948757
• LogD (pH = 7.4): 0.011002834
• Log P: 1.90675
• 摩尔折射率: 59.936 cm^3
• 极化性: 21.832415 Å^3
• 极化表面积: 49.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethanol; Hot Ethyl Acetate; Methanol
• 外观: Yellow Powder

安全信息

• 保存注意事项: Harmful/Irritant

详细说明

Toronto Research Chemicals - T795970

Intermediate in the synthesis of cyanine dyes for fluorescence imaging of tumor hypoxia and as contrast agents for near-IR tumor imaging.

参考文献

• Pavlik, C. et al.; Dyes Pigments 89, 9 (2010)