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| CAS No.: | 85118-27-0 |
|---|---|
| Name: | Citalopram hydrochloride |
| Molecular Structure: | |
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| Formula: | C20H21FN2O.HCl |
| Molecular Weight: | 360.86 |
| Synonyms: | 5-Isobenzofurancarbonitrile,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, monohydrochloride(9CI);1-(3-(Dimethylamino)propyl)-1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile monohydrochloride;Citalopram hydrochloride; |
| EINECS: | 285-680-9 |
| Boiling Point: | 428.3 °C at 760 mmHg |
| Flash Point: | 212.8 °C |
| PSA: | 36.26000 |
| LogP: | 4.61498 |
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- Total:22 Page 1 of 1 1
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Specification
The IUPAC name of Citalopram hydrochloride is 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile hydrochloride. With the CAS registry number 85118-27-0, it is also named as 5-Isobenzofurancarbonitrile,1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-, hydrochloride(1:1). In addition, its molecular formula is C20H21FN2O.HCl and its molecular weight is 360.86.
The other characteristics of Citalopram hydrochloride can be summarized as: (1)EINECS: 285-680-9; (2)ACD/LogP: 2.51; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -0.54; (5)ACD/LogD (pH 7.4): 0.39; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 4.19; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 5; (13)Polar Surface Area: 36.26 Å2; (14)Flash Point: 212.8 °C; (15)Enthalpy of Vaporization: 68.35 kJ/mol; (16)Boiling Point: 428.3 °C at 760 mmHg; (17)Vapour Pressure: 1.53E-07 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
(2)InChI: InChI=1/C20H21FN2O.ClH/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;1H
(3)InChIKey: FXSXPIKCGLXHAW-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C20H21FN2O.ClH/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;1H
(5)Std. InChIKey: FXSXPIKCGLXHAW-UHFFFAOYSA-N