Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

N-Hydroxy Carvedilol

N-Hydroxy Carvedilol is listed in the pharmaceutical impurity collection under CAS 1059573-38-4. Its represented structure has formula C24H26N2O5 and a calculated molecular weight of 422.48 g/mol.

2D chemical structure

O O N O H O H O N H

Chemical identity

Catalog name
N-Hydroxy Carvedilol
Common name
N-Hydroxy Carvedilol
Chemical name
1-(9H-carbazol-4-yloxy)-3-[hydroxy-[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol
CAS
1059573-38-4
SMILES
COc1ccccc1OCCN(O)CC(O)COc1cccc2[nH]c3ccccc3c12
InChI
InChI=1S/C24H26N2O5/c1-29-21-10-4-5-11-22(21)30-14-13-26(28)15-17(27)16-31-23-12-6-9-20-24(23)18-7-2-3-8-19(18)25-20/h2-12,17,25,27-28H,13-16H2,1H3
InChIKey
IJVKVVIUTSEJRN-UHFFFAOYSA-N
Associated API
Carvedilol

Record ID: A93f9725f9db5

Computed properties

C24H26N2O5 Molecular formula
422.481 g/molMolecular weight
422.1842 DaMonoisotopic exact mass
87.18 ŲTopological polar surface area
3.8396 Calculated LogP (Wildman–Crippen)
119.155 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
3 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 weight422.48174.12
Calculated LogP (Wildman–Crippen)3.839676.16
Topological polar surface area87.1863.54
Hydrogen-bond acceptors675.83
Hydrogen-bond donors381.39
Rotatable bonds (strict)1089.42

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H26N2O5dimensionless
Molecular weight422.481g/mol
Monoisotopic exact mass422.1842Da
Topological polar surface area87.18Ų
Calculated LogP (Wildman–Crippen)3.8396dimensionless
Molar refractivity (Wildman–Crippen)119.155cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors3count
Rotatable bonds (strict)10count
Heavy atoms31count
Heteroatoms7count
Rings4count
Aromatic rings4count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.25fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area179.8936Ų
Valence electrons162count
Radical electrons0count
Bertz complexity1,143.1951index
Balaban J1.2956index

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 N-Hydroxy Carvedilol

Qualification and safety assessment of N-Hydroxy Carvedilol

Explore toxicological qualification of N-Hydroxy Carvedilol and ICH M7 mutagenic impurity assessment of N-Hydroxy Carvedilol for evaluation of this impurity in its pharmaceutical context.

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

Explore Altox services and software through the Altox Pharma-Hub.