Cas no 104575-36-2 (Benzoic acid,3,4,5-trimethoxy-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester)
104575-36-2 structure
Product Name:Benzoic acid,3,4,5-trimethoxy-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
CAS No:104575-36-2
MF:C16H19N3O7
MW:365.337964296341
CID:202251
PubChem ID:149338
Update Time:2025-04-19
Benzoic acid,3,4,5-trimethoxy-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,3,4,5-trimethoxy-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
- 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 3,4,5-trimethoxybenzoate
- 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,4,5-trimethoxybenzoate
- 104575-36-2
- CHEMBL290851
- Benzoic acid, 3,4,5-trimethoxy-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester
- SCHEMBL3770193
- DTXSID00146578
-
- Inchi： 1S/C16H19N3O7/c1-10-17-9-14(19(21)22)18(10)5-6-26-16(20)11-7-12(23-2)15(25-4)13(8-11)24-3/h7-9H,5-6H2,1-4H3
- InChI Key： SVTLMDWAMSAFIE-UHFFFAOYSA-N
- SMILES： O(C(C1C=C(C(=C(C=1)OC)OC)OC)=O)CCN1C(=CN=C1C)[N+](=O)[O-]
Computed Properties
- Exact Mass: 365.12237
- Monoisotopic Mass: 365.122
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 26
- Rotatable Bond Count: 8
- Complexity: 473
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: nothing
- Topological Polar Surface Area: 118?2
Experimental Properties
- Density: 1.33
- Boiling Point: 520.9°Cat760mmHg
- Flash Point: 268.8°C
- Refractive Index: 1.567
- PSA: 114.95
- LogP: 2.50570
Benzoic acid,3,4,5-trimethoxy-, 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl ester Related Literature
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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