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EN460

CAS No.:
496807-64-8
Catalog Number:
AG00DB8I
Molecular Formula:
C22H12ClF3N2O4
Molecular Weight:
460.7899
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
98%
1 week
United States
$223
- +
10mg
98%
1 week
United States
$335
- +
25mg
98%
1 week
United States
$612
- +
50mg
98%
1 week
United States
$1029
- +
100mg
98%
1 week
United States
$1723
- +
Product Description
Catalog Number:
AG00DB8I
Chemical Name:
EN460
CAS Number:
496807-64-8
Molecular Formula:
C22H12ClF3N2O4
Molecular Weight:
460.7899
MDL Number:
MFCD02951227
IUPAC Name:
2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
InChI:
InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11-
InChI Key:
RSLFQCNAOMQAIH-WJDWOHSUSA-N
SMILES:
O=C1N(N=C(/C/1=C/c1ccc(o1)c1ccccc1)C(F)(F)F)c1ccc(c(c1)C(=O)O)Cl
Properties
Complexity:
810  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
460.044g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
460.793g/mol
Monoisotopic Mass:
460.044g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties