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17334-68-8 | Isoxazolo[3,4-d]pyridazin-7(6H)-one, 3-methyl-4-phenyl-
CAS No: 17334-68-8 Catalog No: AG001YTD MDL No:MFCD00828947
Product Description
Catalog Number:
AG001YTD
Chemical Name:
Isoxazolo[3,4-d]pyridazin-7(6H)-one, 3-methyl-4-phenyl-
CAS Number:
17334-68-8
Molecular Formula:
C12H9N3O2
Molecular Weight:
227.2188
MDL Number:
MFCD00828947
IUPAC Name:
3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
InChI:
InChI=1S/C12H9N3O2/c1-7-9-10(8-5-3-2-4-6-8)13-14-12(16)11(9)15-17-7/h2-6H,1H3,(H,14,16)
InChI Key:
YUQZAUWIHXYWKC-UHFFFAOYSA-N
SMILES:
Cc1onc2c1c(n[nH]c2=O)c1ccccc1
EC Number:
605-676-6
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.069g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
227.223g/mol
Monoisotopic Mass:
227.069g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
67.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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