| CAS Number | 460748-71-4 |
| Catalog Number | AG00DIHE(AGN-PC-0RUAPP) |
| Chemical Name | BENZONITRILE, 4-[2-[2-[(2R)-2-METHYL-1-PYRROLIDINYL]ETHYL]-5-BENZOFURANYL]-, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE (1:1) |
| IUPAC Name | (2R,3R)-2,3-dihydroxybutanedioic acid;4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile |
| InChI | InChI=1S/C22H22N2O.C4H6O6/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18;5-1(3(7)8)2(6)4(9)10/h4-9,13-14,16H,2-3,10-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1 |
| InChI Key | NISULOSDVFYWIH-NUFNRNBZSA-N |
| MDL Number | MFCD18089823 |
| Molecular Formula | C26H28N2O7 |
| Molecular Weight | 480.5097 |
| SMILES | O[C@H]([C@H](C(=O)O)O)C(=O)O.N#Cc1ccc(cc1)c1ccc2c(c1)cc(o2)CCN1CCC[C@H]1C |
| Synonyms | 460748-71-4,
ABT 239 tartrate,
CTK4I9148,
DTXSID40458586,
4-[2-[2-[(2R)-2-Methyl-1-pyrrolidinyl]ethyl]-5-benzofuranyl]benzonitrile tartrate,
4-{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-benzonitrile tartrate,
(2R,3R)-2,3-Dihydroxybutanedioic acid--4-(2-{2-[(2R)-2-methylpyrrolidin-1-yl]ethyl}-1-benzofuran-5-yl)benzonitrile (1/1),
BENZONITRILE, 4-[2-[2-[(2R)-2-METHYL-1-PYRROLIDINYL]ETHYL]-5-BENZOFURANYL]-, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE (1:1),
ABT-239,
CID11202447,
CID 10028119,
460746-46-7,
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| Complexity | 623 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 480.19g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 480.517g/mol |
| Monoisotopic Mass | 480.19g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 155A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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