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Pharmaceutical impurity

Biperiden impurity A

Biperiden impurity A is listed in the pharmaceutical impurity collection. Its represented structure has formula C21H29NO and a calculated molecular weight of 311.47 g/mol.

2D chemical structure

O H N H H ( R ) ( S ) ( S ) ( S )

Chemical identity

Catalog name
Biperiden impurity A
Common name
Biperiden impurity A
Chemical name
(1R)-1-[(1S,4S,5S)-5-bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-piperidin-1-ylpropan-1-ol
CAS
Not available
SMILES
O[C@@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1C2
InChI
InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2/t17-,18+,20-,21-/m0/s1
InChIKey
YSXKPIUOCJLQIE-YHELAOLJSA-N
Associated API
Biperiden | biperiden

Record ID: A9f7a4fda4b99

Computed properties

C21H29NO Molecular formula
311.469 g/molMolecular weight
311.2249 DaMonoisotopic exact mass
23.47 ŲTopological polar surface area
3.9624 Calculated LogP (Wildman–Crippen)
94.0908 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 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 weight311.46947.57
Calculated LogP (Wildman–Crippen)3.962478.00
Topological polar surface area23.478.35
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H29NOdimensionless
Molecular weight311.469g/mol
Monoisotopic exact mass311.2249Da
Topological polar surface area23.47Ų
Calculated LogP (Wildman–Crippen)3.9624dimensionless
Molar refractivity (Wildman–Crippen)94.0908cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)5count
Heavy atoms23count
Heteroatoms2count
Rings4count
Aromatic rings1count
Aliphatic rings3count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles2count
Fraction of sp³ carbon atoms0.619fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms2count
Labute approximate surface area139.7525Ų
Valence electrons124count
Radical electrons0count
Bertz complexity548.2198index
Balaban J1.5463index

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 Biperiden impurity A

Qualification and safety assessment of Biperiden impurity A

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

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

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