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Home Carboxys 2-Isobutyl-1,3-dioxoisoindoline-5-carboxylic acid

2-Isobutyl-1,3-dioxoisoindoline-5-carboxylic acid

CAS No.:
346716-89-0
Catalog Number:
AG00C5WH
Molecular Formula:
C13H13NO4
Molecular Weight:
247.2466
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$96
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Product Description
Catalog Number:
AG00C5WH
Chemical Name:
2-Isobutyl-1,3-dioxoisoindoline-5-carboxylic acid
CAS Number:
346716-89-0
Molecular Formula:
C13H13NO4
Molecular Weight:
247.2466
MDL Number:
MFCD01005663
IUPAC Name:
2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxylic acid
InChI:
InChI=1S/C13H13NO4/c1-7(2)6-14-11(15)9-4-3-8(13(17)18)5-10(9)12(14)16/h3-5,7H,6H2,1-2H3,(H,17,18)
InChI Key:
AAOFNSJIPAZHQD-UHFFFAOYSA-N
SMILES:
CC(CN1C(=O)c2c(C1=O)ccc(c2)C(=O)O)C
Properties
Complexity:
391  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.084g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
247.25g/mol
Monoisotopic Mass:
247.084g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
74.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  
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