Cas no 150360-19-3 (2-Thiophenecarboxylicacid, 3-amino-5-cyano-, ethyl ester)
150360-19-3 structure
Product Name:2-Thiophenecarboxylicacid, 3-amino-5-cyano-, ethyl ester
CAS No:150360-19-3
MF:C8H8N2O2S
MW:196.226320266724
CID:99896
Update Time:2024-01-24
2-Thiophenecarboxylicacid, 3-amino-5-cyano-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Thiophenecarboxylicacid, 3-amino-5-cyano-, ethyl ester
- ethyl 3-amino-5-cyanothiophene-2-carboxylate
- 2-Thiophenecarboxylicacid,3-amino-5-cyano-,ethylester(9CI)
- 2-Thiophenecarboxylic acid, 3-amino-5-cyano-, ethyl ester
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- Inchi： 1S/C8H8N2O2S/c1-2-12-8(11)7-6(10)3-5(4-9)13-7/h3H,2,10H2,1H3
- InChI Key： XCYMUDSNOXUNKS-UHFFFAOYSA-N
- SMILES： C1(C(OCC)=O)SC(C#N)=CC=1N
Computed Properties
- Exact Mass: 196.031
- Monoisotopic Mass: 196.031
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 248
- 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: 104A^2
Experimental Properties
- Density: 1.34±0.1 g/cm3(Predicted)
- Boiling Point: 400.8±45.0 °C(Predicted)
- pka: 0.35±0.10(Predicted)
2-Thiophenecarboxylicacid, 3-amino-5-cyano-, ethyl ester Related Literature
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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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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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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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Yu Long,Bing Yuan,Jianrui Niu,Xin Tong,Jiantai Ma New J. Chem., 2015,39, 1179-1185
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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