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29682-14-2 | 2-Pyridinecarboxylic acid, 5-nitro-, methyl ester
CAS No: 29682-14-2 Catalog No: AG002Z35 MDL No:MFCD09062740
Product Description
Catalog Number:
AG002Z35
Chemical Name:
2-Pyridinecarboxylic acid, 5-nitro-, methyl ester
CAS Number:
29682-14-2
Molecular Formula:
C7H6N2O4
Molecular Weight:
182.1335
MDL Number:
MFCD09062740
IUPAC Name:
methyl 5-nitropyridine-2-carboxylate
InChI:
InChI=1S/C7H6N2O4/c1-13-7(10)6-3-2-5(4-8-6)9(11)12/h2-4H,1H3
InChI Key:
WBJDJRHSHXTRAT-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cn1)[N+](=O)[O-]
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.033g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
182.135g/mol
Monoisotopic Mass:
182.033g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
85A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Molecular docking and enzymatic evaluation to identify selective inhibitors of aspartate semialdehyde dehydrogenase. | Bioorganic & medicinal chemistry 20120501 |
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