| CAS Number | 646459-41-8 |
| Catalog Number | AG00EJPL(AGN-PC-0TDBVY) |
| Chemical Name | 6-Chloro-2-(6-methylpyridin-3-yl)-3-(4-(methylsulfonyl)phenyl)-1,8-naphthyridine |
| IUPAC Name | 6-chloro-2-(6-methylpyridin-3-yl)-3-(4-methylsulfonylphenyl)-1,8-naphthyridine |
| InChI | InChI=1S/C21H16ClN3O2S/c1-13-3-4-15(11-23-13)20-19(10-16-9-17(22)12-24-21(16)25-20)14-5-7-18(8-6-14)28(2,26)27/h3-12H,1-2H3 |
| InChI Key | KMVNADBESBBLJC-UHFFFAOYSA-N |
| MDL Number | MFCD31536316 |
| Molecular Formula | C21H16ClN3O2S |
| Molecular Weight | 409.8886 |
| SMILES | O=S(C1=CC=C(C3=C(C4=CC=C(C)N=C4)N=C2N=CC(Cl)=CC2=C3)C=C1)(C)=O |
| Synonyms | 646459-41-8,
6-Chloro-2-(6-methylpyridin-3-yl)-3-(4-(methylsulfonyl)phenyl)-1,8-naphthyridine,
AKOS030631901,
2-(6-Methyl-3-pyridyl)-3-(4-mesylphenyl)-6-chloro-1,8-naphthyridine,
KMVNADBESBBLJC-UHFFFAOYSA-N,
1,8-Naphthyridine,6-chloro-2-(6-methyl-3-pyridinyl)-3-[4-(methylsulfonyl)phenyl]-,
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| Complexity | 632 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 409.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 409.888g/mol |
| Monoisotopic Mass | 409.065g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 81.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
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Certificate of Analysis
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