(R)-Citalopram Oxalate

The IUPAC name of (R)-Citalopram oxalate is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile; oxalic acid. With the CAS registry number 219861-53-7, it is also named as 1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile ethanedioate. The product's categories are heterocyclic compounds, intermediates & fine chemicals, neurochemicals, pharmaceuticals. Moreover, it is white solid, its molecular formula is C₂₂H₂₃FN₂O₅ and its molecular weight is 414.43. This chemical is used as an inhibitor of serotonin (5-HT) uptake and antidepressant.

The other characteristics of (R)-Citalopram oxalate can be summarized as: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): ; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 7; (10)H bond donors: 2; (11)Freely Rotating Bonds: 6; (12)Rotatable Bond Count: 6; (13)Exact Mass: 414.1591; (14)MonoIsotopic Mass: 414.1591; (15)Topological Polar Surface Area: 111; (16)Heavy Atom Count: 30; (17)Complexity: 537; (18)Flash Point: 311.3 °C; (19)Melting Point: 153-155 °C; (20)Enthalpy of Vaporization: 92.75 kJ/mol; (21)Boiling Point: 591.2 °C at 760 mmHg; (22)Vapour Pressure: 8.04E-15 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:OC(=O)C(O)=O.CN(C)CCCC2(OCc1cc(ccc12)C#N)c3ccc(F)cc3
(2)InChI:InChI=1/C20H21FN2O.C2H2O4/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;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)
(3)InChIKey:KTGRHKOEFSJQNS-UHFFFAOYAJ
(4)Std. InChI:InChI=1S/C20H21FN2O.C2H2O4/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;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)
(5)Std. InChIKey:KTGRHKOEFSJQNS-UHFFFAOYSA-N