Cas no 137267-45-9 (4-Thiazolecarboxylic acid, 5-ethyl-2-methyl-, methyl ester)
137267-45-9 structure
Product Name:4-Thiazolecarboxylic acid, 5-ethyl-2-methyl-, methyl ester
CAS No:137267-45-9
MF:C8H11NO2S
MW:185.24344086647
CID:1244152
Update Time:2024-08-03
4-Thiazolecarboxylic acid, 5-ethyl-2-methyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
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- 4-Thiazolecarboxylic acid, 5-ethyl-2-methyl-, methyl ester
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- Inchi： 1S/C8H11NO2S/c1-4-6-7(8(10)11-3)9-5(2)12-6/h4H2,1-3H3
- InChI Key： CJZOMPVUWWHPJW-UHFFFAOYSA-N
- SMILES： S1C(CC)=C(C(OC)=O)N=C1C
Computed Properties
- Exact Mass: 185.05113
- Monoisotopic Mass: 185.051
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 174
- 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: 67.4A^2
Experimental Properties
- Density: 1.164±0.06 g/cm3(Predicted)
- Boiling Point: 278.7±28.0 °C(Predicted)
- PSA: 39.19
- pka: 1.39±0.10(Predicted)
4-Thiazolecarboxylic acid, 5-ethyl-2-methyl-, methyl ester Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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