| CAS Number | 1629063-78-0 |
| Catalog Number | AG01EO0W(AGN-PC-3H4656) |
| Chemical Name | (3S)-1-Azabicyclo[2.2.2]octan-3-yl N-{2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl}carbamate malate |
| IUPAC Name | [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate;(2S)-2-hydroxybutanedioic acid |
| InChI | InChI=1S/C20H24FN3O2S.C4H6O5/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24;5-2(4(8)9)1-3(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25);2,5H,1H2,(H,6,7)(H,8,9)/t16-;2-/m10/s1 |
| InChI Key | SQXUKOJKIWCALK-AAXLQGCPSA-N |
| MDL Number | MFCD31746910 |
| Molecular Formula | C24H30FN3O7S |
| Molecular Weight | 523.5743 |
| SMILES | O[C@@H](CC(O)=O)C(O)=O.FC1=CC=C(C2=NC(C(C)(NC(O[C@@H]3CN4CCC3CC4)=O)C)=CS2)C=C1 |
| UNII | 94855LQZ8D |
| Synonyms | UNII-94855LQZ8D,
Ibiglustat (L-Malic acid),
1629063-78-0,
94855LQZ8D,
Ibiglustat succinate,
Ibiglustat L-malate,
Venglustat L-malate,
HY-16743A,
SB16967,
Butanedioic acid, 2-hydroxy-, (2S)-, compd. with (3S)-1-azabicyclo(2.2.2)oct-3-yl N-(1-(2-(4-fluorophenyl)-4-thiazolyl)-1-methylethyl)carbamate (1:1),
CS-0069906,
Ibiglustat succinate (Synonyms: Venglustat (succinate); GZ/SAR402671 (succinate)),
|
| Complexity | 662 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 523.179g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 523.576g/mol |
| Monoisotopic Mass | 523.179g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 178A^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