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API & reference standards

Labetalol hydrochloride

Labetalol hydrochloride is listed in the API and reference-standard collection under CAS 32780-64-6. Its represented structure has formula C19H25ClN2O3 and a calculated molecular weight of 364.87 g/mol.

2D chemical structure

N H O H O H N H 2 O H C l

Chemical identity

Catalog name
Labetalol hydrochloride
Common name
Labetalol hydrochloride
Chemical name
2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide;hydrochloride
CAS
32780-64-6
SMILES
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1.Cl
InChI
InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H
InChIKey
WQVZLXWQESQGIF-UHFFFAOYSA-N

Record ID: Acee6363d5afe

Computed properties

C19H25ClN2O3 Molecular formula
364.873 g/molMolecular weight
364.1554 DaMonoisotopic exact mass
95.58 ŲTopological polar surface area
2.5572 Calculated LogP (Wildman–Crippen)
101.0602 cm³/molMolar refractivity (Wildman–Crippen)
4 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. 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 weight364.87361.41
Calculated LogP (Wildman–Crippen)2.557253.22
Topological polar surface area95.5869.34
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H25ClN2O3dimensionless
Molecular weight364.873g/mol
Monoisotopic exact mass364.1554Da
Topological polar surface area95.58Ų
Calculated LogP (Wildman–Crippen)2.5572dimensionless
Molar refractivity (Wildman–Crippen)101.0602cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)8count
Heavy atoms25count
Heteroatoms6count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3158fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area153.8359Ų
Valence electrons136count
Radical electrons0count
Bertz complexity679.6244index
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

PDE, HBEL and impurity assessment for Labetalol hydrochloride

For a substance-specific assessment, request a PDE report for Labetalol hydrochloride or explore HBEL derivation for Labetalol hydrochloride. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Labetalol hydrochloride and qualification of impurities related to Labetalol hydrochloride.

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.

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