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10176-23-5 | 2-Quinoxalineacetic acid, 3-chloro-α-cyano-, methyl ester
CAS No: 10176-23-5 Catalog No: AG0005FJ MDL No:MFCD07345521
Product Description
Catalog Number:
AG0005FJ
Chemical Name:
2-Quinoxalineacetic acid, 3-chloro-α-cyano-, methyl ester
CAS Number:
10176-23-5
Molecular Formula:
C12H8ClN3O2
Molecular Weight:
261.6638
MDL Number:
MFCD07345521
IUPAC Name:
methyl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
InChI:
InChI=1S/C12H8ClN3O2/c1-18-12(17)7(6-14)10-11(13)16-9-5-3-2-4-8(9)15-10/h2-5,7H,1H3
InChI Key:
YGDTUUXGELOIDG-UHFFFAOYSA-N
SMILES:
N#CC(c1nc2ccccc2nc1Cl)C(=O)OC
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.031g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
261.665g/mol
Monoisotopic Mass:
261.031g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
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 |
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