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Pharmaceutical impurity

Cetirizine Isopropyl Ester

Cetirizine Isopropyl Ester is listed in the pharmaceutical impurity collection under CAS 324047-27-0. Its represented structure has formula C24H31ClN2O3 and a calculated molecular weight of 430.98 g/mol.

2D chemical structure

O O O N N C l

Chemical identity

Catalog name
Cetirizine Isopropyl Ester
Common name
Cetirizine Isopropyl Ester
Chemical name
propan-2-yl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CAS
324047-27-0
SMILES
CC(C)OC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChI
InChI=1S/C24H31ClN2O3/c1-19(2)30-23(28)18-29-17-16-26-12-14-27(15-13-26)24(20-6-4-3-5-7-20)21-8-10-22(25)11-9-21/h3-11,19,24H,12-18H2,1-2H3
InChIKey
XYBHROXLOFZZIR-UHFFFAOYSA-N

Record ID: A3136cb2f7de9

Computed properties

C24H31ClN2O3 Molecular formula
430.976 g/molMolecular weight
430.2023 DaMonoisotopic exact mass
42.01 ŲTopological polar surface area
4.0152 Calculated LogP (Wildman–Crippen)
119.797 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 8 16 24 32 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight430.97675.68
Calculated LogP (Wildman–Crippen)4.015278.66
Topological polar surface area42.0123.94
Hydrogen-bond acceptors565.12
Hydrogen-bond donors011.28
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H31ClN2O3dimensionless
Molecular weight430.976g/mol
Monoisotopic exact mass430.2023Da
Topological polar surface area42.01Ų
Calculated LogP (Wildman–Crippen)4.0152dimensionless
Molar refractivity (Wildman–Crippen)119.797cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors0count
Rotatable bonds (strict)9count
Heavy atoms30count
Heteroatoms6count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4583fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area184.0735Ų
Valence electrons162count
Radical electrons0count
Bertz complexity774.7979index
Balaban J1.5227index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Cetirizine Isopropyl Ester

Qualification and safety assessment of Cetirizine Isopropyl Ester

Explore toxicological qualification of Cetirizine Isopropyl Ester and ICH M7 mutagenic impurity assessment of Cetirizine Isopropyl Ester for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Cetirizine Isopropyl Ester and acceptable intake and limit justification for Cetirizine Isopropyl Ester. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Cetirizine Isopropyl Ester

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