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Pharmaceutical impurity

Carvedilol Impurity 19

Carvedilol Impurity 19 is listed in the pharmaceutical impurity collection under CAS 72956-44-6. Its represented structure has formula C23H24N2O4 and a calculated molecular weight of 392.45 g/mol.

2D chemical structure

O H O N H O H O N H

Chemical identity

Catalog name
Carvedilol Impurity 19
Common name
Carvedilol Impurity 19
Chemical name
Not available
CAS
72956-44-6
SMILES
Oc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
InChI
InChI=1S/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2
InChIKey
XAUKPPPYYOKVQJ-UHFFFAOYSA-N
Associated API
Carvedilol

Record ID: A54f0de8711fd

Computed properties

C23H24N2O4 Molecular formula
392.455 g/molMolecular weight
392.1736 DaMonoisotopic exact mass
86.74 ŲTopological polar surface area
3.435 Calculated LogP (Wildman–Crippen)
113.778 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
4 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 H N O 0 6 12 18 24 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 weight392.45567.83
Calculated LogP (Wildman–Crippen)3.43569.75
Topological polar surface area86.7463.14
Hydrogen-bond acceptors565.12
Hydrogen-bond donors489.70
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC23H24N2O4dimensionless
Molecular weight392.455g/mol
Monoisotopic exact mass392.1736Da
Topological polar surface area86.74Ų
Calculated LogP (Wildman–Crippen)3.435dimensionless
Molar refractivity (Wildman–Crippen)113.778cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors4count
Rotatable bonds (strict)9count
Heavy atoms29count
Heteroatoms6count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2174fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area168.2511Ų
Valence electrons150count
Radical electrons0count
Bertz complexity1,092.581index
Balaban J1.2666index

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 Carvedilol Impurity 19

Qualification and safety assessment of Carvedilol Impurity 19

Explore toxicological qualification of Carvedilol Impurity 19 and ICH M7 mutagenic impurity assessment of Carvedilol Impurity 19 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Carvedilol Impurity 19 and acceptable intake and limit justification for Carvedilol Impurity 19. 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 Carvedilol Impurity 19

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