Cas no 62591-33-7 (5-Thiazolecarboxylic acid, 2-(acetylamino)-4-(chloromethyl)-, ethyl ester)
62591-33-7 structure
Product Name:5-Thiazolecarboxylic acid, 2-(acetylamino)-4-(chloromethyl)-, ethyl ester
CAS No:62591-33-7
MF:C9H11ClN2O3S
MW:262.713239908218
CID:438938
PubChem ID:12308581
Update Time:2025-04-19
5-Thiazolecarboxylic acid, 2-(acetylamino)-4-(chloromethyl)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 5-Thiazolecarboxylic acid, 2-(acetylamino)-4-(chloromethyl)-, ethyl ester
- ethyl 2-acetamido-4-(chloromethyl)-1,3-thiazole-5-carboxylate
- 62591-33-7
- KMRBVHNWKFOXEC-UHFFFAOYSA-N
- DTXSID80487198
- SCHEMBL3936427
- ethyl 2-(acetylamino)-4-(chloromethyl)-1,3-thiazole-5-carboxylate
-
- Inchi： 1S/C9H11ClN2O3S/c1-3-15-8(14)7-6(4-10)12-9(16-7)11-5(2)13/h3-4H2,1-2H3,(H,11,12,13)
- InChI Key： KMRBVHNWKFOXEC-UHFFFAOYSA-N
- SMILES： ClCC1=C(C(=O)OCC)SC(NC(C)=O)=N1
Computed Properties
- Exact Mass: 262.01803
- Monoisotopic Mass: 262.0178911g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 278
- 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: 1.4
- Topological Polar Surface Area: 96.5?2
Experimental Properties
- PSA: 68.29
5-Thiazolecarboxylic acid, 2-(acetylamino)-4-(chloromethyl)-, ethyl ester Related Literature
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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