Cas no 56039-06-6 (4-(cyanomethyl)-1H-Imidazole-5-carboxylic acid methyl ester)
56039-06-6 structure
Product Name:4-(cyanomethyl)-1H-Imidazole-5-carboxylic acid methyl ester
CAS No:56039-06-6
MF:C7H7N3O2
MW:165.149380922318
CID:366743
PubChem ID:11389588
Update Time:2025-04-19
4-(cyanomethyl)-1H-Imidazole-5-carboxylic acid methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4-(cyanomethyl)-1H-Imidazole-5-carboxylic acid methyl ester
- 1H-Imidazole-5-carboxylic acid, 4-(cyanomethyl)-, methyl ester
- 4-Cyanomethyl-imidazol-5-carbonsaeure-methylester
- 5-CYANO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- 5-cyanomethyl-1(3)H-imidazole-4-carboxylic acid methyl ester
- Benzo[b]thiophene-2-carboxylicacid,5-cyano-,methyl ester
- methyl 5(4)-(cyanomethyl)-1H-imidazole-4(5)-carboxylate
- methyl 5-(cyanomethyl)-1H-imidazole-4-carboxylate
- methyl 5-cyanobenzo[b]
- methyl 5-cyanomethylimidazole-4-carboxylate
- methyl-5-cyanobenzothiophene-2-carboxylate
- AKOS006345914
- FT-0732694
- SCHEMBL6895392
- 56039-06-6
- 1H-Imidazole-5-carboxylic acid,4-(cyanomethyl)-,methyl ester
- methyl 4-(cyanomethyl)-1H-imidazole-5-carboxylate
- methyl4-(cyanomethyl)-1H-imidazole-5-carboxylate
-
- Inchi： 1S/C7H7N3O2/c1-12-7(11)6-5(2-3-8)9-4-10-6/h4H,2H2,1H3,(H,9,10)
- InChI Key： CQEDFPODTPSGIJ-UHFFFAOYSA-N
- SMILES： O(C)C(C1=C(CC#N)NC=N1)=O
Computed Properties
- Exact Mass: 165.05400
- Monoisotopic Mass: 165.053826475g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 220
- 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: -0.1
- Topological Polar Surface Area: 78.8?2
Experimental Properties
- PSA: 78.77000
- LogP: 0.26238
4-(cyanomethyl)-1H-Imidazole-5-carboxylic acid methyl ester Related Literature
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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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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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