Cas no 701292-96-8 (1H-Imidazole-5-carboxylicacid, 2-cyano-4-methyl-, ethyl ester)
701292-96-8 structure
Product Name:1H-Imidazole-5-carboxylicacid, 2-cyano-4-methyl-, ethyl ester
CAS No:701292-96-8
MF:C8H9N3O2
MW:179.175961256027
CID:557307
Update Time:2024-03-05
1H-Imidazole-5-carboxylicacid, 2-cyano-4-methyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
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- 1H-Imidazole-5-carboxylicacid, 2-cyano-4-methyl-, ethyl ester
- 1H-Imidazole-4-carboxylic acid, 2-cyano-5-methyl-, ethyl ester (9CI)
- 2-Cyano-5-methyl-3H-imidazole-4-carboxylicacid ethyl ester
- 1H-Imidazole-4-carboxylic acid, 2-cyano-5-methyl-, ethyl ester (9CI)
- 1H-Imidazole-5-carboxylic acid, 2-cyano-4-methyl-, ethyl ester
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- Inchi： 1S/C8H9N3O2/c1-3-13-8(12)7-5(2)10-6(4-9)11-7/h3H2,1-2H3,(H,10,11)
- InChI Key： AIUYNVLWDRHBTI-UHFFFAOYSA-N
- SMILES： C1(C#N)NC(C(OCC)=O)=C(C)N=1
Computed Properties
- Exact Mass: 179.06957
- Monoisotopic Mass: 179.069
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 245
- 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
- Topological Polar Surface Area: 78.8A^2
Experimental Properties
- Density: 1.26±0.1 g/cm3(Predicted)
- Boiling Point: 347.1±34.0 °C(Predicted)
- PSA: 78.77
- pka: 8.10±0.10(Predicted)
1H-Imidazole-5-carboxylicacid, 2-cyano-4-methyl-, ethyl ester Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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