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Database / Pharmaceutical impurity

Pharmaceutical impurity

Phenylalanine

Phenylalanine is listed in the pharmaceutical impurity collection under CAS 63-91-2. Its represented structure has formula C9H11NO2 and a calculated molecular weight of 165.19 g/mol.

2D chemical structure

N H 2 O H O ( S )

Chemical identity

Catalog name
Phenylalanine
Common name
Phenylalanine
Chemical name
(2S)-2-amino-3-phenylpropanoic acid
CAS
63-91-2
SMILES
N[C@@H](Cc1ccccc1)C(=O)O
InChI
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKey
COLNVLDHVKWLRT-QMMMGPOBSA-N

Record ID: A2e5adbc053ca

Computed properties

C9H11NO2 Molecular formula
165.192 g/molMolecular weight
165.079 DaMonoisotopic exact mass
63.32 ŲTopological polar surface area
0.641 Calculated LogP (Wildman–Crippen)
45.7572 cm³/molMolar refractivity (Wildman–Crippen)
2 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 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 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 weight165.1928.98
Calculated LogP (Wildman–Crippen)0.64120.39
Topological polar surface area63.3243.62
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H11NO2dimensionless
Molecular weight165.192g/mol
Monoisotopic exact mass165.079Da
Topological polar surface area63.32Ų
Calculated LogP (Wildman–Crippen)0.641dimensionless
Molar refractivity (Wildman–Crippen)45.7572cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms12count
Heteroatoms3count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2222fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area70.8219Ų
Valence electrons64count
Radical electrons0count
Bertz complexity258.4909index
Balaban J2.5846index

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 Phenylalanine

Qualification and safety assessment of Phenylalanine

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

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

Explore Altox services and software through the Altox Pharma-Hub.