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129663-13-4

129663-13-4 | 4-Isoxazolecarboxylic acid, 5-acetyl-3-methyl-, ethyl ester

CAS No: 129663-13-4 Catalog No: AG000Z9Y MDL No:MFCD00085047

Product Description

Catalog Number:
AG000Z9Y
Chemical Name:
4-Isoxazolecarboxylic acid, 5-acetyl-3-methyl-, ethyl ester
CAS Number:
129663-13-4
Molecular Formula:
C9H11NO4
Molecular Weight:
197.1879
MDL Number:
MFCD00085047
IUPAC Name:
ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate
InChI:
InChI=1S/C9H11NO4/c1-4-13-9(12)7-5(2)10-14-8(7)6(3)11/h4H2,1-3H3
InChI Key:
MPDKUFZYJWTWJE-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(C)noc1C(=O)C

Properties

Complexity:
241  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.069g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
197.19g/mol
Monoisotopic Mass:
197.069g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1  

Literature

Title Journal
4-(3,7-Dimethyl-4-oxo-4,5-dihydro-isoxazolo[4,5-d]pyridazin-5-yl)benzene-sulfonamide. Acta crystallographica. Section E, Structure reports online 20110901
2,7-Dimethyl-1,3-thia-zolo[4,5-d]pyridazin-4(5H)-one. Acta crystallographica. Section E, Structure reports online 20110901

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