| CAS Number | 1159101-48-0 |
| Catalog Number | AG008TJU |
| Chemical Name | SVT-40776 |
| IUPAC Name | [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate;(2S,3S)-2,3-dihydroxybutanedioic acid |
| InChI | InChI=1S/C21H20F4N2O2.C4H6O6/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26;5-1(3(7)8)2(6)4(9)10/h1-3,8-10,14,19H,4-7,11-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-;1-,2-/m00/s1 |
| InChI Key | YJBKAMMKXVRSAI-CUCKRJOPSA-N |
| MDL Number | MFCD28347505 |
| Molecular Formula | C25H26F4N2O8 |
| Molecular Weight | 558.4762 |
| SMILES | C(O[C@@H]1C2CCN(CC2)C1)(=O)N(C1=CC=CC(F)=C1)CC1=CC(F)=C(F)C(F)=C1.C(O)(=O)[C@H]([C@@H](C(O)=O)O)O |
| Synonyms | SVT-40776,
Tarafenacin (D-tartrate),
1159101-48-0,
Tarafenacin D-tartrate,
SVT-40776,
DTXSID10655222,
HY-14825A,
AKOS030526279,
CS-2113,
BCP0726000117,
(2S,3S)-2,3-Dihydroxybutanedioic acid--(3R)-1-azabicyclo[2.2.2]octan-3-yl (3-fluorophenyl)[(3,4,5-trifluorophenyl)methyl]carbamate (1/1),
cc-303,
B1133,
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate,
|
| Complexity | 697 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 558.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 13 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 558.483g/mol |
| Monoisotopic Mass | 558.163g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 148A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number