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Home Aminos 4-[(2-Ethylphenyl)amino]-4-oxobutanoic acid

4-[(2-Ethylphenyl)amino]-4-oxobutanoic acid

CAS No.:
401629-43-4
Catalog Number:
AG00C643
Molecular Formula:
C12H15NO3
Molecular Weight:
221.2524
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$64
- +
5g
95%
In Stock USA
United States
$125
- +
Product Description
Catalog Number:
AG00C643
Chemical Name:
4-[(2-Ethylphenyl)amino]-4-oxobutanoic acid
CAS Number:
401629-43-4
Molecular Formula:
C12H15NO3
Molecular Weight:
221.2524
MDL Number:
MFCD00449648
IUPAC Name:
4-(2-ethylanilino)-4-oxobutanoic acid
InChI:
InChI=1S/C12H15NO3/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChI Key:
JZILYRXPMRCUTI-UHFFFAOYSA-N
SMILES:
CCc1ccccc1NC(=O)CCC(=O)O
Properties
Complexity:
253  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.105g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
221.256g/mol
Monoisotopic Mass:
221.105g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8  
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