| CAS Number | 1216866-96-4 |
| Catalog Number | AG0015KI(AGN-PC-0WCB0U) |
| Chemical Name | 5-cyano-6-methylnicotinic acid |
| IUPAC Name | 5-cyano-6-methylpyridine-3-carboxylic acid |
| InChI | InChI=1S/C8H6N2O2/c1-5-6(3-9)2-7(4-10-5)8(11)12/h2,4H,1H3,(H,11,12) |
| InChI Key | DIHBEWMXYDGNED-UHFFFAOYSA-N |
| MDL Number | MFCD11505881 |
| Molecular Formula | C8H6N2O2 |
| Molecular Weight | 162.1454 |
| SMILES | CC1=C(C#N)C=C(C(O)=O)C=N1 |
| Synonyms | 5-Cyano-6-methylnicotinic acid,
1216866-96-4,
5-cyano-6-methylpyridine-3-carboxylic acid,
SCHEMBL2227107,
CTK7C7313,
KS-00003T4F,
MFCD11505881,
SBB053037,
ZINC40447938,
AKOS006229683,
TS-02157,
3-Pyridinecarboxylic acid, 5-cyano-6-methyl-,
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| Complexity | 231 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 162.043g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 162.148g/mol |
| Monoisotopic Mass | 162.043g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 74A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number