| CAS Number | 1330765-12-2 |
| Catalog Number | AG00HSS3(AGN-PC-0WG4SN) |
| Chemical Name | tert-butyl 3-(trifluoromethanesulfonyloxy)-1H,4H,5H,6H,7H,8H-pyrazolo[3,4-c]azepine-7-carboxylate |
| IUPAC Name | tert-butyl 3-(trifluoromethylsulfonyloxy)-4,5,6,8-tetrahydro-1H-pyrazolo[3,4-c]azepine-7-carboxylate |
| InChI | InChI=1S/C13H18F3N3O5S/c1-12(2,3)23-11(20)19-6-4-5-8-9(7-19)17-18-10(8)24-25(21,22)13(14,15)16/h4-7H2,1-3H3,(H,17,18) |
| InChI Key | CXLRKVZDTMXHHL-UHFFFAOYSA-N |
| MDL Number | MFCD20231201 |
| Molecular Formula | C13H18F3N3O5S |
| Molecular Weight | 385.3593 |
| SMILES | CC(C)(C)OC(=O)N1CCCc2c(OS(=O)(=O)C(F)(F)F)n[nH]c2C1 |
| Synonyms | 1330765-12-2,
Tert-Butyl 3-(Trifluoromethylsulfonyloxy)-4,5,6,8-Tetrahydropyrazolo[3,4-C]Azepine-7(1H)-Carboxylate,
MFCD20231201,
ZINC381889539,
CS-0037257,
t-Butyl 3-(trifluoromethylsulfonyloxy)-4,5,6,8-tetrahydropyrazolo[3,4-c]azepine-7(1H)-carboxylate,
tert-Butyl 3-(((trifluoromethyl)sulfonyl)oxy)-4,5,6,8-tetrahydropyrazolo[3,4-c]azepine-7(1H)-carboxylate,
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| Complexity | 600 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 385.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 385.358g/mol |
| Monoisotopic Mass | 385.092g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 110A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number