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37928-17-9 | Isoxazole, 5-Methyl-3,4-diphenyl- (Parecoxib sodiuM inteMediate)
CAS No: 37928-17-9 Catalog No: AG00BXKB MDL No:MFCD18449672
Product Description
Catalog Number:
AG00BXKB
Chemical Name:
Isoxazole, 5-Methyl-3,4-diphenyl- (Parecoxib sodiuM inteMediate)
CAS Number:
37928-17-9
Molecular Formula:
C16H13NO
Molecular Weight:
235.2805
MDL Number:
MFCD18449672
IUPAC Name:
5-methyl-3,4-diphenyl-1,2-oxazole
InChI:
InChI=1S/C16H13NO/c1-12-15(13-8-4-2-5-9-13)16(17-18-12)14-10-6-3-7-11-14/h2-11H,1H3
InChI Key:
ZXIRUKJWLADSJS-UHFFFAOYSA-N
SMILES:
Cc1onc(c1c1ccccc1)c1ccccc1
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
235.286g/mol
Monoisotopic Mass:
235.1g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Novel synthesis of 3,4-diarylisoxazole analogues of valdecoxib: reversal cyclooxygenase-2 selectivity by sulfonamide group removal. | Journal of medicinal chemistry 20040923 |
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