Cas no 668971-91-3 ( )
structure
Product Name:
CAS No:668971-91-3
MF:C14H15NO4
MW:261.273204088211
CID:879658
PubChem ID:53439067
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 5-(2-ETHOXYPHENYL)-3-ISOXAZOLECARBOXYLIC ACID ETHYL ESTER
- ethyl 5-(2-ethoxyphenyl)-1,2-oxazole-3-carboxylate
- SCHEMBL6818513
- 668971-91-3
- ethyl 5-(2-ethoxyphenyl)isoxazole-3-carboxylate
- DTXSID20701704
-
-
- Inchi： 1S/C14H15NO4/c1-3-17-12-8-6-5-7-10(12)13-9-11(15-19-13)14(16)18-4-2/h5-9H,3-4H2,1-2H3
- InChI Key： RCCXOAUTCRKBIC-UHFFFAOYSA-N
- SMILES： O(CC)C1C=CC=CC=1C1=CC(C(=O)OCC)=NO1
Computed Properties
- Exact Mass: 261.10015
- Monoisotopic Mass: 261.10010796g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 19
- Rotatable Bond Count: 6
- Complexity: 297
- 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: 2.9
- Topological Polar Surface Area: 61.6?2
Experimental Properties
- PSA: 61.56
Related Literature
-
Chengbin Yang,Hing Lun Tsang,Pui Man Lau,Ken-Tye Yong,Ho Pui Ho,Siu Kai Kong Analyst, 2017,142, 3579-3587
-
Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
-
Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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