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824-40-8 | Picolinic acid N-oxide
CAS No: 824-40-8 Catalog No: AG003TS2 MDL No:MFCD00006198
Product Description
Catalog Number:
AG003TS2
Chemical Name:
Picolinic acid N-oxide
CAS Number:
824-40-8
Molecular Formula:
C6H5NO3
Molecular Weight:
139.1088
MDL Number:
MFCD00006198
IUPAC Name:
1-oxidopyridin-1-ium-2-carboxylic acid
InChI:
InChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)
InChI Key:
FHYMLBVGNFVFBT-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc[n+]1[O-]
EC Number:
212-528-0
NSC Number:
27961
Properties
Complexity:
137
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.027g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
139.11g/mol
Monoisotopic Mass:
139.027g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
Literature
| Title | Journal |
|---|---|
| Identifying chelators for metalloprotein inhibitors using a fragment-based approach. | Journal of medicinal chemistry 20110127 |
| NMR and DFT study on media effects on proton transfer in hydrogen bonding: concept of molecular probe with an application to ionic and super-polar liquids. | Physical chemistry chemical physics : PCCP 20091014 |
| Tetra-μ-acetato-bis-[(pyridine N-oxide)copper(II)](Cu-Cu). | Acta crystallographica. Section E, Structure reports online 20090801 |
| Aqua-(picolinato N-oxide-κO,O)(pyridine-2,6-dicarboxyl-ato-κO,N,O')iron(III) monohydrate. | Acta crystallographica. Section E, Structure reports online 20081001 |
| Proton dynamics in the strong chelate hydrogen bond of crystalline picolinic acid N-oxide. A new computational approach and infrared, raman and INS study. | The journal of physical chemistry. A 20080221 |
| Diaqua-bis(picolinato N-oxide-κO,O')zinc(II). | Acta crystallographica. Section E, Structure reports online 20080101 |
| Coordination polymers with end-on azido and pyridine carboxylate N-oxide bridges displaying long-range magnetic ordering with low dimensional character. | Inorganic chemistry 20060821 |
| Experimental matrix isolation study and quantum-mechanics-based normal-coordinate analysis of the anharmonic infrared spectrum of picolinic acid N-oxide. | The journal of physical chemistry. A 20050804 |
| Threshold bootstrap target factor analysis study of neodymium with pyridine 2,4 dicarboxylic acid N-oxide-an investigation of traceability. | Talanta 20040528 |
| Density functional calculation of the 2D potential surface and deuterium isotope effect on 13C chemical shifts in picolinic acid N-oxide. Comparison with experiment. | Journal of the American Chemical Society 20040407 |
| Application of cause-and-effect diagrams to the interpretation of UV-Vis spectroscopic data. | Analytical and bioanalytical chemistry 20020101 |
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