Levocetirizine dihydrochloride

C₂₁H₂₇Cl₃N₂O₃CAS 130018-87-0461.81 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₂₁H₂₇Cl₃N₂O₃
Molar mass: 461.81 g/mol
Exact mass: 460.1087 Da
logP: 3.99Crippen estimate
Polar surface area: 53.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 8
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed98.2% of notifiers
H400 Very toxic to aquatic life88.3% of notifiers

Aggregated from 111 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

130018-87-0

SMILES

Cl.Cl.O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1

InChIKey

PGLIUCLTXOYQMV-GHVWMZMZSA-N

InChI

InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H/t21-;;/m1../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

Acetic acid, 2-[2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, hydrochloride (1:2)
Acetic acid, [2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, dihydrochloride, (R)-
Acetic acid, [2-[4-[(R)-(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, dihydrochloride
Xusal
Xyzal
Xyzall
UCB 28556
(R)-Cetirizine dihydrochloride
(R)-(-)-Cetirizine hydrochloride
Allercet
Lezyncet
Allear

Work with Levocetirizine dihydrochloride

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 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.

Cetirizine83881-51-0Free base, stereo not defined (-)-Cetirizine130018-77-8Free base Cetirizine hydrochloride83881-52-1Stereo not defined

Similar compounds

Hydroxyzine hydrochloride2192-20-369 % similar (±)-Hydroxyzine68-88-263 % similar Hydroxydiethylphenamine13073-96-656 % similar 4-((4-Chlorophenyl)phenylmethyl)-1-piperazineethanol109806-71-555 % similar Hydroxyzine pamoate10246-75-050 % similar Meclizine hydrochloride1104-22-950 % similar Buclizine hydrochloride129-74-850 % similar 2-[2-[4-(Diphenylmethyl)-1-piperazinyl]ethoxy]ethanol3733-63-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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