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Database / Pharmaceutical impurity

Pharmaceutical impurity

Tramazoline impurity A

Tramazoline impurity A is listed in the pharmaceutical impurity collection. Its represented structure has formula C13H13N3 and a calculated molecular weight of 211.27 g/mol.

2D chemical structure

N H N H N

Chemical identity

Catalog name
Tramazoline impurity A
Common name
Tramazoline impurity A
Chemical name
N-naphthalen-1-yl-4,5-dihydro-1H-imidazol-2-amine
CAS
Not available
SMILES
c1ccc2c(NC3=NCCN3)cccc2c1
InChI
InChI=1S/C13H13N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h1-7H,8-9H2,(H2,14,15,16)
InChIKey
CVSIGGCDCSNCSY-UHFFFAOYSA-N
Associated API
Tramazoline

Record ID: A17ff4fd5459e

Computed properties

C13H13N3 Molecular formula
211.268 g/molMolecular weight
211.1109 DaMonoisotopic exact mass
36.42 ŲTopological polar surface area
2.2109 Calculated LogP (Wildman–Crippen)
67.8754 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N 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 weight211.26820.32
Calculated LogP (Wildman–Crippen)2.210946.51
Topological polar surface area36.4217.89
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H13N3dimensionless
Molecular weight211.268g/mol
Monoisotopic exact mass211.1109Da
Topological polar surface area36.42Ų
Calculated LogP (Wildman–Crippen)2.2109dimensionless
Molar refractivity (Wildman–Crippen)67.8754cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms16count
Heteroatoms3count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1538fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area94.1971Ų
Valence electrons80count
Radical electrons0count
Bertz complexity540.3739index
Balaban J2.0224index

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 Tramazoline impurity A

Qualification and safety assessment of Tramazoline impurity A

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

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

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