Cas no 4504-12-5 (4-Isoxazolecarboxylic acid, 2,5-dihydro-5-oxo-2-phenyl-, ethyl ester)
4504-12-5 structure
Product Name:4-Isoxazolecarboxylic acid, 2,5-dihydro-5-oxo-2-phenyl-, ethyl ester
CAS No:4504-12-5
MF:C12H11NO4
MW:233.220043420792
CID:1516576
PubChem ID:11746543
Update Time:2025-04-21
4-Isoxazolecarboxylic acid, 2,5-dihydro-5-oxo-2-phenyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4-Isoxazolecarboxylic acid, 2,5-dihydro-5-oxo-2-phenyl-, ethyl ester
- ethyl 5-oxo-2-phenyl-2,5-dihydroisoxazole-4-carboxaldehyde
- Ethyl 5-oxo-2-phenyl-1,2-oxazole-4-carboxylate
- SCHEMBL4832402
- 4504-12-5
- DTXSID30471764
- HBFODCHBGMCCCF-UHFFFAOYSA-N
- Ethyl 5-oxo-2-phenyl-2,5-dihydroisoxazole-4-carboxylate
-
- Inchi： 1S/C12H11NO4/c1-2-16-11(14)10-8-13(17-12(10)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3
- InChI Key： HBFODCHBGMCCCF-UHFFFAOYSA-N
- SMILES： O1C(C(C(=O)OCC)=CN1C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 233.06883
- Monoisotopic Mass: 233.06880783g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 17
- Rotatable Bond Count: 4
- Complexity: 344
- 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: 2.4
- Topological Polar Surface Area: 55.8?2
Experimental Properties
- PSA: 55.84
4-Isoxazolecarboxylic acid, 2,5-dihydro-5-oxo-2-phenyl-, ethyl ester Related Literature
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
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Xiaofeng Lin RSC Adv., 2016,6, 9002-9006
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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