| CAS Number | 1958100-97-4 |
| Catalog Number | AG01EISX |
| Chemical Name | 2,6-DIAZA-SPIRO[3.4]OCTAN-7-ONE TOLUENE-4-SULFONIC ACID SALT |
| IUPAC Name | 2,6-diazaspiro[3.4]octan-7-one;4-methylbenzenesulfonic acid |
| InChI | InChI=1S/C7H8O3S.C6H10N2O/c1-6-2-4-7(5-3-6)11(8,9)10;9-5-1-6(4-8-5)2-7-3-6/h2-5H,1H3,(H,8,9,10);7H,1-4H2,(H,8,9) |
| InChI Key | UPALRTYMDUQVSC-UHFFFAOYSA-N |
| MDL Number | MFCD29042820 |
| Molecular Formula | C13H18N2O4S |
| Molecular Weight | 298.3580 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)O.O=C1NCC2(C1)CNC2 |
| Synonyms | 1958100-97-4,
2,6-Diazaspiro[3.4]octan-7-one 4-methylbenzenesulfonate,
2,6-Diaza-spiro[3.4]octan-7-one toluene-4-sulfonic acid salt,
MFCD29042820,
AKOS030529226,
AS-36761,
2,6-Diazaspiro[3.4]octan-7-one toluenesulfonic acid salt,
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| Complexity | 358 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 298.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 298.357g/mol |
| Monoisotopic Mass | 298.099g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 104A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number