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Pharmaceutical impurity

Penbutolol impurity A

Penbutolol impurity A is listed in the pharmaceutical impurity collection under CAS 112160-87-9. Its represented structure has formula C18H27NO2 and a calculated molecular weight of 289.42 g/mol.

2D chemical structure

N H O H O ( S )

Chemical identity

Catalog name
Penbutolol impurity A
Common name
Penbutolol impurity A
Chemical name
(2S)-1-(tert-butylamino)-3-[2-(cyclopenten-1-yl)phenoxy]propan-2-ol
CAS
112160-87-9
SMILES
CC(C)(C)NC[C@H](O)COc1ccccc1C1=CCCC1
InChI
InChI=1S/C18H27NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-8,10-11,15,19-20H,4-5,9,12-13H2,1-3H3/t15-/m0/s1
InChIKey
MTNSVLMCFGOYDM-HNNXBMFYSA-N
Associated API
penbutolol | Penbutolol

Record ID: Ae5f0926171f9

Computed properties

C18H27NO2 Molecular formula
289.419 g/molMolecular weight
289.2042 DaMonoisotopic exact mass
41.49 ŲTopological polar surface area
3.3817 Calculated LogP (Wildman–Crippen)
87.5275 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
2 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 6 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 weight289.41941.11
Calculated LogP (Wildman–Crippen)3.381768.83
Topological polar surface area41.4923.37
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H27NO2dimensionless
Molecular weight289.419g/mol
Monoisotopic exact mass289.2042Da
Topological polar surface area41.49Ų
Calculated LogP (Wildman–Crippen)3.3817dimensionless
Molar refractivity (Wildman–Crippen)87.5275cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)6count
Heavy atoms21count
Heteroatoms3count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.5556fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area127.5729Ų
Valence electrons116count
Radical electrons0count
Bertz complexity488.2368index
Balaban J1.9104index

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 Penbutolol impurity A

Qualification and safety assessment of Penbutolol impurity A

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

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

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