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Pharmaceutical impurity

Azelastine Impurity 14

Azelastine Impurity 14 is listed in the pharmaceutical impurity collection under CAS 19869-42-2. Its represented structure has formula C7H14ClNO and a calculated molecular weight of 163.65 g/mol.

2D chemical structure

N O H C l

Chemical identity

Catalog name
Azelastine Impurity 14
Common name
Azelastine Impurity 14
Chemical name
1-methylazepan-4-one;hydrochloride
CAS
19869-42-2
SMILES
CN1CCCC(=O)CC1.Cl
InChI
InChI=1S/C7H13NO.ClH/c1-8-5-2-3-7(9)4-6-8;/h2-6H2,1H3;1H
InChIKey
BHSJZGRGJYULPA-UHFFFAOYSA-N
Associated API
Azelastine

Record ID: A063d3cd1ea89

Computed properties

C7H14ClNO Molecular formula
163.648 g/molMolecular weight
163.0764 DaMonoisotopic exact mass
20.31 ŲTopological polar surface area
1.093 Calculated LogP (Wildman–Crippen)
43.603 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl 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 weight163.6488.64
Calculated LogP (Wildman–Crippen)1.09326.68
Topological polar surface area20.317.32
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H14ClNOdimensionless
Molecular weight163.648g/mol
Monoisotopic exact mass163.0764Da
Topological polar surface area20.31Ų
Calculated LogP (Wildman–Crippen)1.093dimensionless
Molar refractivity (Wildman–Crippen)43.603cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)0count
Heavy atoms10count
Heteroatoms3count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.8571fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area67.9975Ų
Valence electrons60count
Radical electrons0count
Bertz complexity116.1737index
Balaban J0index

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 Azelastine Impurity 14

Qualification and safety assessment of Azelastine Impurity 14

Explore toxicological qualification of Azelastine Impurity 14 and ICH M7 mutagenic impurity assessment of Azelastine Impurity 14 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Azelastine Impurity 14 and acceptable intake and limit justification for Azelastine Impurity 14. 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 Azelastine Impurity 14

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