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Pharmaceutical impurity

Dehydro Desloratadine

Dehydro Desloratadine is listed in the pharmaceutical impurity collection under CAS 117811-20-8. Its represented structure has formula C19H17ClN2 and a calculated molecular weight of 308.81 g/mol.

2D chemical structure

C l N N H

Chemical identity

Catalog name
Dehydro Desloratadine
Common name
Dehydro Desloratadine
Chemical name
8-chloro-11-piperidin-4-ylidenebenzo[1,2]cyclohepta[2,4-b]pyridine
CAS
117811-20-8
SMILES
Clc1ccc2c(c1)C=Cc1cccnc1C2=C1CCNCC1
InChI
InChI=1S/C19H17ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-6,9,12,21H,7-8,10-11H2
InChIKey
DSDQPELJDBELOW-UHFFFAOYSA-N

Record ID: A131ca677f7e1

Computed properties

C19H17ClN2 Molecular formula
308.812 g/molMolecular weight
308.108 DaMonoisotopic exact mass
24.92 ŲTopological polar surface area
4.4041 Calculated LogP (Wildman–Crippen)
92.7427 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N 0 4 8 12 16 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 weight308.81246.67
Calculated LogP (Wildman–Crippen)4.404183.60
Topological polar surface area24.929.25
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H17ClN2dimensionless
Molecular weight308.812g/mol
Monoisotopic exact mass308.108Da
Topological polar surface area24.92Ų
Calculated LogP (Wildman–Crippen)4.4041dimensionless
Molar refractivity (Wildman–Crippen)92.7427cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)0count
Heavy atoms22count
Heteroatoms3count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.2105fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area135.0899Ų
Valence electrons110count
Radical electrons0count
Bertz complexity781.7722index
Balaban J2.0135index

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 Dehydro Desloratadine

Qualification and safety assessment of Dehydro Desloratadine

Explore toxicological qualification of Dehydro Desloratadine and ICH M7 mutagenic impurity assessment of Dehydro Desloratadine for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Dehydro Desloratadine and acceptable intake and limit justification for Dehydro Desloratadine. 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 Dehydro Desloratadine

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