| CAS Number | 306301-68-8 |
| Catalog Number | AG01ENH7(AGN-PC-0R5YCQ) |
| Chemical Name | SKI-I, Sphingosine Kinase Inhibitor |
| IUPAC Name | N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-naphthalen-2-ylpyrazolidine-3-carboxamide |
| InChI | InChI=1S/C25H22N4O2/c30-24-12-11-17-6-3-4-8-20(17)21(24)15-26-29-25(31)23-14-22(27-28-23)19-10-9-16-5-1-2-7-18(16)13-19/h1-13,15,22-23,27-28,30H,14H2,(H,29,31)/b26-15+ |
| InChI Key | LMCALHGHWCFFHD-CVKSISIWSA-N |
| MDL Number | MFCD01654927 |
| Molecular Formula | C25H18N4O2 |
| Molecular Weight | 406.4360 |
| SMILES | N1C(C2=CC=C3C(=C2)C=CC=C3)=CC(C(N/N=C/C2=C3C(C=CC=C3)=CC=C2O)=O)=N1 |
| Synonyms | SKI-I, Sphingosine Kinase Inhibitor,
306301-68-8,
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-yl)-1H-pyrazole-5-carbohydrazide,
|
| Complexity | 655 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 410.174g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 410.477g/mol |
| Monoisotopic Mass | 410.174g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 85.8A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
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Certificate of Analysis
Lot Number