Cas no 87233-70-3 (1-(2-ethoxyethyl)-2-piperazin-1-yl-1H-benzimidazole (2E)-but-2-enedioate (2:3))
87233-70-3 structure
Product Name:1-(2-ethoxyethyl)-2-piperazin-1-yl-1H-benzimidazole (2E)-but-2-enedioate (2:3)
CAS No:87233-70-3
MF:C42H56N8O14
MW:896.939250946045
CID:1866695
PubChem ID:6448426
Update Time:2025-04-21
1-(2-ethoxyethyl)-2-piperazin-1-yl-1H-benzimidazole (2E)-but-2-enedioate (2:3) Chemical and Physical Properties
Names and Identifiers
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- 1-(2-ethoxyethyl)-2-piperazin-1-yl-1H-benzimidazole (2E)-but-2-enedioate (2:3)
- (E)-but-2-enedioic acid,1-(2-ethoxyethyl)-2-piperazin-1-ylbenzimidazole
- 87233-70-3
- 1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(1-piperazinyl)-, (E)-2-butenedioate (2:3)
- 1-(2-Ethoxyethyl)-2-(1-piperazinyl)-1H-benzimidazole (E)-2-butenedioate (2:3)
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- Inchi： 1S/2C15H22N4O.3C4H4O4/c2*1-2-20-12-11-19-14-6-4-3-5-13(14)17-15(19)18-9-7-16-8-10-18;3*5-3(6)1-2-4(7)8/h2*3-6,16H,2,7-12H2,1H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
- InChI Key： OKYQTHBQQPQXSN-VQYXCCSOSA-N
- SMILES： O(CC)CCN1C2C=CC=CC=2N=C1N1CCNCC1.O(CC)CCN1C2C=CC=CC=2N=C1N1CCNCC1.OC(/C=C/C(=O)O)=O.OC(/C=C/C(=O)O)=O.OC(/C=C/C(=O)O)=O
Computed Properties
- Exact Mass: 896.391599
- Monoisotopic Mass: 896.391599
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 8
- Hydrogen Bond Acceptor Count: 16
- Heavy Atom Count: 64
- Rotatable Bond Count: 16
- Complexity: 415
- Covalently-Bonded Unit Count: 5
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 3
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 308
Experimental Properties
- Boiling Point: 442.7°C at 760 mmHg
- Flash Point: 221.5°C
1-(2-ethoxyethyl)-2-piperazin-1-yl-1H-benzimidazole (2E)-but-2-enedioate (2:3) Related Literature
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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Vanessa dos Santos Pereira Montera,Camila Aparecida Borges Food Funct., 2021,12, 7699-7708
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Congyu Li,Wenfu Wang,Haiyan Wang,Guokai Yan,Weiyang Dong,Zhaosheng Chu,Huan Wang,Yang Chang RSC Adv., 2021,11, 26721-26731
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