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Pharmaceutical impurity

Formoterol Impurity 21

Formoterol Impurity 21 is listed in the pharmaceutical impurity collection under CAS 2386293-34-9. Its represented structure has formula C18H23NO and a calculated molecular weight of 269.39 g/mol.

2D chemical structure

O N H

Chemical identity

Catalog name
Formoterol Impurity 21
Common name
Formoterol Impurity 21
Chemical name
N-benzyl-1-(4-methoxy-3-methylphenyl)propan-2-amine
CAS
2386293-34-9
SMILES
COc1ccc(CC(C)NCc2ccccc2)cc1C
InChI
InChI=1S/C18H23NO/c1-14-11-17(9-10-18(14)20-3)12-15(2)19-13-16-7-5-4-6-8-16/h4-11,15,19H,12-13H2,1-3H3
InChIKey
VOVJJJIPACWGHN-UHFFFAOYSA-N
Associated API
Formoterol

Record ID: A120fafb06593

Computed properties

C18H23NO Molecular formula
269.388 g/molMolecular weight
269.178 DaMonoisotopic exact mass
21.26 ŲTopological polar surface area
3.7244 Calculated LogP (Wildman–Crippen)
84.1787 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 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 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 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 weight269.38835.08
Calculated LogP (Wildman–Crippen)3.724474.40
Topological polar surface area21.267.68
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H23NOdimensionless
Molecular weight269.388g/mol
Monoisotopic exact mass269.178Da
Topological polar surface area21.26Ų
Calculated LogP (Wildman–Crippen)3.7244dimensionless
Molar refractivity (Wildman–Crippen)84.1787cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)6count
Heavy atoms20count
Heteroatoms2count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area121.3416Ų
Valence electrons106count
Radical electrons0count
Bertz complexity536.3694index
Balaban J1.8785index

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 Formoterol Impurity 21

Qualification and safety assessment of Formoterol Impurity 21

Explore toxicological qualification of Formoterol Impurity 21 and ICH M7 mutagenic impurity assessment of Formoterol Impurity 21 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Formoterol Impurity 21 and acceptable intake and limit justification for Formoterol Impurity 21. 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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