Pharmaceutical impurity

Epinastine Impurity 29

Epinastine Impurity 29 is listed in the pharmaceutical impurity collection under CAS 124847-00-3. Its represented structure has formula C13H13N3 and a calculated molecular weight of 211.27 g/mol.

2D chemical structure

Chemical identity

Catalog name: Epinastine Impurity 29
Common name: Epinastine Impurity 29
Chemical name: 2-[(Z)-C-phenylcarbonohydrazonoyl]aniline
CAS: 124847-00-3
SMILES: N/N=C(/c1ccccc1)c1ccccc1N
InChI: InChI=1S/C13H13N3/c14-12-9-5-4-8-11(12)13(16-15)10-6-2-1-3-7-10/h1-9H,14-15H2/b16-13-
InChIKey: LLPGEPRZHOMDHC-SSZFMOIBSA-N
Associated API: Epinastine

Record ID: Ad3a4af7eb838

Computed properties

C13H13N3 Molecular formula

211.268 g/molMolecular weight

211.1109 DaMonoisotopic exact mass

64.4 Å²Topological polar surface area

1.9799 Calculated LogP (Wildman–Crippen)

67.1228 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	211.268	20.32
Calculated LogP (Wildman–Crippen)	1.9799	42.28
Topological polar surface area	64.4	45.03
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C13H13N3	dimensionless
Molecular weight	211.268	g/mol
Monoisotopic exact mass	211.1109	Da
Topological polar surface area	64.4	Å²
Calculated LogP (Wildman–Crippen)	1.9799	dimensionless
Molar refractivity (Wildman–Crippen)	67.1228	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	2	count
Heavy atoms	16	count
Heteroatoms	3	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	94.3987	Å²
Valence electrons	80	count
Radical electrons	0	count
Bertz complexity	503.596	index
Balaban J	2.508	index

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 Epinastine Impurity 29

Qualification and safety assessment of Epinastine Impurity 29

Explore toxicological qualification of Epinastine Impurity 29 and ICH M7 mutagenic impurity assessment of Epinastine Impurity 29 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Epinastine Impurity 29 and acceptable intake and limit justification for Epinastine Impurity 29. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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.

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