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893638-47-6 | Ethyl 5-(m-tolyl);isoxazole-3-carboxylate
CAS No: 893638-47-6 Catalog No: AG003XLG MDL No:MFCD08701224
Product Description
Catalog Number:
AG003XLG
Chemical Name:
Ethyl 5-(m-tolyl);isoxazole-3-carboxylate
CAS Number:
893638-47-6
Molecular Formula:
C13H13NO3
Molecular Weight:
231.2472
MDL Number:
MFCD08701224
IUPAC Name:
ethyl 5-(3-methylphenyl)-1,2-oxazole-3-carboxylate
InChI:
InChI=1S/C13H13NO3/c1-3-16-13(15)11-8-12(17-14-11)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3
InChI Key:
JHFSORPOVYRMJN-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1noc(c1)c1cccc(c1)C
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
231.09g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.251g/mol
Monoisotopic Mass:
231.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| NOC chemistry for tuberculosis-further investigations on the structure-activity relationships of antitubercular isoxazole-3-carboxylic acid ester derivatives. | ChemMedChem 20101004 |
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