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Pharmaceutical impurity

Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride

Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride is listed in the pharmaceutical impurity collection under CAS 33778-93-7. Its represented structure has formula C20H26ClNO4 and a calculated molecular weight of 379.88 g/mol.

2D chemical structure

O O O H N H O H H C l

Chemical identity

Catalog name
Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride
Common name
Labetalol Hydrochloride Imp. B (EP) as Hydrochloride
Chemical name
Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride
CAS
33778-93-7
SMILES
COC(=O)c1cc(C(O)CNC(C)CCc2ccccc2)ccc1O.Cl
InChI
InChI=1S/C20H25NO4.ClH/c1-14(8-9-15-6-4-3-5-7-15)21-13-19(23)16-10-11-18(22)17(12-16)20(24)25-2;/h3-7,10-12,14,19,21-23H,8-9,13H2,1-2H3;1H
InChIKey
ICWTVSJZJXZZIS-UHFFFAOYSA-N
Associated API
Labetalol Hydrochloride

Record ID: Aec9c9b031845

Computed properties

C20H26ClNO4 Molecular formula
379.884 g/molMolecular weight
379.155 DaMonoisotopic exact mass
78.79 ŲTopological polar surface area
3.2449 Calculated LogP (Wildman–Crippen)
103.8818 cm³/molMolar refractivity (Wildman–Crippen)
5 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. The SMILES contains 2 disconnected components. Calculations retain all represented components. 2 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl 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 weight379.88464.75
Calculated LogP (Wildman–Crippen)3.244966.30
Topological polar surface area78.7957.08
Hydrogen-bond acceptors565.12
Hydrogen-bond donors381.39
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H26ClNO4dimensionless
Molecular weight379.884g/mol
Monoisotopic exact mass379.155Da
Topological polar surface area78.79Ų
Calculated LogP (Wildman–Crippen)3.2449dimensionless
Molar refractivity (Wildman–Crippen)103.8818cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors3count
Rotatable bonds (strict)8count
Heavy atoms26count
Heteroatoms6count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.35fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area159.9745Ų
Valence electrons142count
Radical electrons0count
Bertz complexity693.4655index
Balaban J0index

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 Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride

Qualification and safety assessment of Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride

Explore toxicological qualification of Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride and ICH M7 mutagenic impurity assessment of Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride and acceptable intake and limit justification for Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride. 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 Labetalol Hydrochloride Imp. B (EP) as Hydrochloride: Methyl 2-Hydroxy- 5-[1-hydroxy-2-[(1-methyl-3-phenylpropyl)amino]- ethyl]benzoate Hydrochloride

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