Citalopram
Properties
- Molecular formula
- C20H21FN2O
- Molar mass
- 324.40 g/mol
- Exact mass
- 324.1638 Da
- Melting point
- 156–157 °C
- Boiling point
- 178 °C
- pKa
- 9.38
- Water solubility
- sparingly soluble
- logP
- 3.81Crippen estimate
- Polar surface area
- 36.3 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 5
Hazards
Warning
- H302 Harmful if swallowed60% of notifiers
- H312 Harmful in contact with skin20% of notifiers
- H315 Causes skin irritation20% of notifiers
- H317 May cause an allergic skin reaction40% of notifiers
- H319 Causes serious eye irritation40% of notifiers
- H332 Harmful if inhaled20% of notifiers
- H335 May cause respiratory irritation20% of notifiers
- H361 Suspected of damaging fertility or the unborn child20% of notifiers
- H410 Very toxic to aquatic life with long lasting effects40% of notifiers
Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
59729-33-8SMILES
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21InChIKey
WSEQXVZVJXJVFP-UHFFFAOYSA-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,3,10-11,14H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
10 names
- 5-Isobenzofurancarbonitrile, 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-
- 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile
- Lu 10-171
- Nitalapram
- (±)-Citalopram
- 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile
- Bonitrile
- 1-(3-Dimethylaminopropyl)-1-(4-fluorophenyl)-5-cyanophthalan
- Prepram
- 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
Work with Citalopram
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
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.