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15029-53-5 | Benzoic acid, 4-[(2-cyanoacetyl)amino]-, ethyl ester
CAS No: 15029-53-5 Catalog No: AG001MH8 MDL No:MFCD00488476
Product Description
Catalog Number:
AG001MH8
Chemical Name:
Benzoic acid, 4-[(2-cyanoacetyl)amino]-, ethyl ester
CAS Number:
15029-53-5
Molecular Formula:
C12H12N2O3
Molecular Weight:
232.2353
MDL Number:
MFCD00488476
IUPAC Name:
ethyl 4-[(2-cyanoacetyl)amino]benzoate
InChI:
InChI=1S/C12H12N2O3/c1-2-17-12(16)9-3-5-10(6-4-9)14-11(15)7-8-13/h3-6H,2,7H2,1H3,(H,14,15)
InChI Key:
KQSPTNNCXGBAKE-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)NC(=O)CC#N
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.085g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
232.239g/mol
Monoisotopic Mass:
232.085g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
79.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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