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Database / Pharmaceutical impurity

Pharmaceutical impurity

Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide

Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide is listed in the pharmaceutical impurity collection under CAS 90-26-6. Its represented structure has formula C10H13NO and a calculated molecular weight of 163.22 g/mol.

2D chemical structure

N H H O

Chemical identity

Catalog name
Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide
Common name
Primidone Imp. C (EP)
Chemical name
(2RS)-2-Phenylbutanamide
CAS
90-26-6
SMILES
CCC(C(=N)O)c1ccccc1
InChI
InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)
InChIKey
UNFGQCCHVMMMRF-UHFFFAOYSA-N
Associated API
Primidone

Record ID: Af0f1eec890ba

Computed properties

C10H13NO Molecular formula
163.22 g/molMolecular weight
163.0997 DaMonoisotopic exact mass
44.08 ŲTopological polar surface area
2.7155 Calculated LogP (Wildman–Crippen)
49.8295 cm³/molMolar refractivity (Wildman–Crippen)
1 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. 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 3 6 9 12 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 weight163.228.59
Calculated LogP (Wildman–Crippen)2.715556.29
Topological polar surface area44.0826.21
Hydrogen-bond acceptors14.43
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H13NOdimensionless
Molecular weight163.22g/mol
Monoisotopic exact mass163.0997Da
Topological polar surface area44.08Ų
Calculated LogP (Wildman–Crippen)2.7155dimensionless
Molar refractivity (Wildman–Crippen)49.8295cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms12count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area72.3708Ų
Valence electrons64count
Radical electrons0count
Bertz complexity255.8009index
Balaban J2.8776index

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 Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide

Qualification and safety assessment of Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide

Explore toxicological qualification of Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide and ICH M7 mutagenic impurity assessment of Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide and acceptable intake and limit justification for Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide. 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 Primidone Imp. C (EP): (2RS)-2-Phenylbutanamide

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