| CAS Number | 1093072-86-6 |
| Catalog Number | AG008W1D(AGN-PC-07Y4H2) |
| Chemical Name | 1-(3-(Dimethylamino)propyl)-1-phenyl-1,3-dihydroisobenzofuran-5-carbonitrile oxalate |
| IUPAC Name | 1-[3-(dimethylamino)propyl]-1-phenyl-3H-2-benzofuran-5-carbonitrile;oxalic acid |
| InChI | InChI=1S/C20H22N2O.C2H2O4/c1-22(2)12-6-11-20(18-7-4-3-5-8-18)19-10-9-16(14-21)13-17(19)15-23-20;3-1(4)2(5)6/h3-5,7-10,13H,6,11-12,15H2,1-2H3;(H,3,4)(H,5,6) |
| InChI Key | MCSDUGFBIQIOCC-UHFFFAOYSA-N |
| MDL Number | MFCD21363471 |
| Molecular Formula | C22H24N2O5 |
| Molecular Weight | 396.4364 |
| SMILES | C(C(=O)O)(=O)O.CN(CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=CC=C1)C |
| Synonyms | rac Desfluoro Citalopram Oxalate,
Desfluoro Citalopram Oxalate,
1093072-86-6,
CTK8F9059,
DTXSID40675796,
ACM1093072866,
FT-0666014,
J-002266,
1-(3-Dimethylaminopropyl)-1-(phenyl)-5-phthalan-carbonitrile Oxalate,
Oxalic acid--1-[3-(dimethylamino)propyl]-1-phenyl-1,3-dihydro-2-benzofuran-5-carbonitrile (1/1),
MCSDUGFBIQIOCC-UHFFFAOYSA-N,
|
| Complexity | 506 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 396.169g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 396.443g/mol |
| Monoisotopic Mass | 396.169g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 111A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number