(+)-Citalopram
Properties
- Molecular formula
- C20H21FN2O
- Molar mass
- 324.40 g/mol
- Exact mass
- 324.1638 Da
- pKa
- 9.8 (amine moiety)
- logP
- 3.81Crippen estimate
- Polar surface area
- 36.3 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 5
- Stereocentres
- Sin SMILES atom order
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H317 May cause an allergic skin reaction100% of notifiers
- H410 Very toxic to aquatic life with long lasting effects100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, P501
Identifiers
CAS number
128196-01-0SMILES
CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21InChIKey
WSEQXVZVJXJVFP-FQEVSTJZSA-NInChI
InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
11 names
- 5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (1S)-
- 5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, (S)-
- (1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile
- S-(+)-Citalopram
- Escitalopram
- (S)-Citalopram
- (+)-(S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
- Seroplex
- (+)-(S)-Citalopram
- (1S)-1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
- (1S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
Work with (+)-Citalopram
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide103146-26-559 % similar
Citadiol hydrochloride717133-25-059 % similar
1-(4-Fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile64169-67-139 % similar
4-Fluorobenzonitrile1194-02-137 % similar
3-Fluoro-4-(trifluoromethyl)benzonitrile231953-38-131 % similar
5-Fluoro-2-(trifluoromethyl)phenylacetonitrile242812-09-530 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.