Cas no 1404532-03-1 (1-(2-methoxy-2-oxoethyl)-5-methyl-1H-indole-3-carboxylic acid)
1404532-03-1 structure
Product Name:1-(2-methoxy-2-oxoethyl)-5-methyl-1H-indole-3-carboxylic acid
CAS No:1404532-03-1
MF:C13H13NO4
MW:247.246623754501
CID:2111217
Update Time:2023-11-19
1-(2-methoxy-2-oxoethyl)-5-methyl-1H-indole-3-carboxylic acid Chemical and Physical Properties
Names and Identifiers
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- 1-(2-methoxy-2-oxoethyl)-5-methyl-1H-indole-3-carboxylic acid
- CID 121004270
- 1H-Indole-1-acetic acid, 3-carboxy-5-methyl-, 1-methyl ester
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- Inchi： 1S/C13H13NO4/c1-8-3-4-11-9(5-8)10(13(16)17)6-14(11)7-12(15)18-2/h3-6H,7H2,1-2H3,(H,16,17)
- InChI Key： MTRYDRWZZXWSMO-UHFFFAOYSA-N
- SMILES： O(C)C(CN1C=C(C(=O)O)C2C=C(C)C=CC1=2)=O
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 4
- Complexity: 344
- Topological Polar Surface Area: 68.5
Experimental Properties
- Density: 1.28±0.1 g/cm3(Predicted)
- Boiling Point: 461.0±35.0 °C(Predicted)
- pka: 3.90±0.30(Predicted)
1-(2-methoxy-2-oxoethyl)-5-methyl-1H-indole-3-carboxylic acid Related Literature
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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