Cas no 796870-16-1 (1H-Indole-1,2-dicarboxylic acid, 5-ethoxy-, 1-(1,1-dimethylethyl) 2-ethyl ester)
796870-16-1 structure
Product Name:1H-Indole-1,2-dicarboxylic acid, 5-ethoxy-, 1-(1,1-dimethylethyl) 2-ethyl ester
CAS No:796870-16-1
MF:C18H23NO5
MW:333.378925561905
CID:5688182
PubChem ID:69807642
Update Time:2023-09-27
1H-Indole-1,2-dicarboxylic acid, 5-ethoxy-, 1-(1,1-dimethylethyl) 2-ethyl ester Chemical and Physical Properties
Names and Identifiers
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- ZNSHBWQBZLDCAR-UHFFFAOYSA-N
- 1-(1,1-Dimethylethyl) 2-ethyl 5-ethoxy-1H-indole-1,2-dicarboxylate
- DTXSID001165538
- ethyl N-tert-butyloxycarbonyl-5-ethoxyindole-2-carboxylate
- SCHEMBL6512126
- 796870-16-1
- 1H-Indole-1,2-dicarboxylic acid, 5-ethoxy-, 1-(1,1-dimethylethyl) 2-ethyl ester
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- Inchi： 1S/C18H23NO5/c1-6-22-13-8-9-14-12(10-13)11-15(16(20)23-7-2)19(14)17(21)24-18(3,4)5/h8-11H,6-7H2,1-5H3
- InChI Key： ZNSHBWQBZLDCAR-UHFFFAOYSA-N
- SMILES： N1(C(OC(C)(C)C)=O)C2=C(C=C(OCC)C=C2)C=C1C(OCC)=O
Computed Properties
- Exact Mass: 333.15762283g/mol
- Monoisotopic Mass: 333.15762283g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 24
- Rotatable Bond Count: 7
- Complexity: 459
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.2
- Topological Polar Surface Area: 66.8?2
Experimental Properties
- Density: 1.14±0.1 g/cm3(Predicted)
- Boiling Point: 446.9±48.0 °C(Predicted)
1H-Indole-1,2-dicarboxylic acid, 5-ethoxy-, 1-(1,1-dimethylethyl) 2-ethyl ester Related Literature
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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4. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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Jason Wan Lab Chip, 2020,20, 4528-4538
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