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Home Halogens Methanone, (8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)(4-bromophenyl)-

Methanone, (8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)(4-bromophenyl)-

CAS No.:
175136-37-5
Catalog Number:
AG00208X
Molecular Formula:
C16H12Br2O3
Molecular Weight:
412.0727
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
1 week
United States
$278
- +
5g
1 week
United States
$952
- +
10g
1 week
United States
$1824
- +
25g
1 week
United States
$3616
- +
Product Description
Catalog Number:
AG00208X
Chemical Name:
Methanone, (8-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)(4-bromophenyl)-
CAS Number:
175136-37-5
Molecular Formula:
C16H12Br2O3
Molecular Weight:
412.0727
MDL Number:
MFCD00218834
IUPAC Name:
(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-bromophenyl)methanone
InChI:
InChI=1S/C16H12Br2O3/c17-11-4-2-10(3-5-11)16(19)12-8-14-15(9-13(12)18)21-7-1-6-20-14/h2-5,8-9H,1,6-7H2
InChI Key:
UFUGCEORIIOXQG-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)C(=O)c1cc2OCCCOc2cc1Br
Properties
Complexity:
369  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.913g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.077g/mol
Monoisotopic Mass:
409.915g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7  
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