| CAS Number | 87375-91-5 |
| Catalog Number | AG004NU5(AGN-PC-0JE6GH) |
| Chemical Name | 3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(2-nitrosophenyl)-, methyl2-methylpropyl ester |
| IUPAC Name | 2,6-dimethyl-5-(3-methylbutan-2-yloxycarbonyl)-4-(2-nitrosophenyl)pyridine-3-carboxylate |
| InChI | InChI=1S/C20H22N2O5/c1-10(2)13(5)27-20(25)17-12(4)21-11(3)16(19(23)24)18(17)14-8-6-7-9-15(14)22-26/h6-10,13H,1-5H3,(H,23,24)/p-1 |
| InChI Key | KKQILAUVQAVWHF-UHFFFAOYSA-M |
| MDL Number | MFCD31729547 |
| Molecular Formula | C20H22N2O5 |
| Molecular Weight | 370.3991 |
| SMILES | C1(C)=NC(C)=C(C(OCC(C)C)=O)C(C2=CC=CC=C2N=O)=C1C(OC)=O |
| Synonyms | 87375-91-5,
3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(2-nitrosophenyl)-, methyl2-methylpropyl ester,
CTK3C4512,
DTXSID30832578,
2,6-Dimethyl-5-{[(3-methylbutan-2-yl)oxy]carbonyl}-4-(2-nitrosophenyl)pyridine-3-carboxylate,
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| Complexity | 547 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 369.145g/mol |
| Formal Charge | -1 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 369.397g/mol |
| Monoisotopic Mass | 369.145g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
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Certificate of Analysis
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