| CAS Number | 1188264-72-3 |
| Catalog Number | AG008VTY(AGN-PC-0WH4HS) |
| Chemical Name | rac Desmethyl Citalopram Hydrobromide |
| IUPAC Name | 1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile;hydrobromide |
| InChI | InChI=1S/C19H19FN2O.BrH/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;/h3-8,11,22H,2,9-10,13H2,1H3;1H |
| InChI Key | DJCAYVHVPUEMQJ-UHFFFAOYSA-N |
| MDL Number | MFCD08063653 |
| Molecular Formula | C19H20BrFN2O |
| Molecular Weight | 391.2773 |
| SMILES | Br.CNCCCC1(OCc2cc(ccc12)C#N)c3ccc(F)cc3 |
| Synonyms | 1188264-72-3,
N-Desmethyl Escitalopram,
Desmethyl Citalopram Hydrobromide,
Desmethyl citalopram.HBr,
Desmethyl citalopram HBr,
DTXSID10670076,
BC228252,
J-007899,
1-(4-Fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile--hydrogen bromide (1/1),
N-Desmethyl Citalopram HBr,
DJCAYVHVPUEMQJ-UHFFFAOYSA-N,
CS-O-05925,
CS-O-10321,
na,
|
| Complexity | 440 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 390.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 391.284g/mol |
| Monoisotopic Mass | 390.074g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 45A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number