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Pharmaceutical impurity

N-Benzyl Salbutamol Acetonide

N-Benzyl Salbutamol Acetonide is listed in the pharmaceutical impurity collection under CAS 1797114-57-8. Its represented structure has formula C23H31NO3 and a calculated molecular weight of 369.50 g/mol.

2D chemical structure

O O H N O

Chemical identity

Catalog name
N-Benzyl Salbutamol Acetonide
Common name
N-Benzyl Salbutamol Acetonide
Chemical name
Not available
CAS
1797114-57-8
SMILES
CC1(C)OCc2cc(C(O)CN(Cc3ccccc3)C(C)(C)C)ccc2O1
InChI
InChI=1S/C23H31NO3/c1-22(2,3)24(14-17-9-7-6-8-10-17)15-20(25)18-11-12-21-19(13-18)16-26-23(4,5)27-21/h6-13,20,25H,14-16H2,1-5H3
InChIKey
IUHOWFWXOFPFCG-UHFFFAOYSA-N
Associated API
Levosalbutamol Hydrochloride (Levalbuterol Hydrochloride)

Record ID: A519ef5d5b96b

Computed properties

C23H31NO3 Molecular formula
369.505 g/molMolecular weight
369.2304 DaMonoisotopic exact mass
41.93 ŲTopological polar surface area
4.6658 Calculated LogP (Wildman–Crippen)
107.5028 cm³/molMolar refractivity (Wildman–Crippen)
4 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 8 16 24 32 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 weight369.50562.46
Calculated LogP (Wildman–Crippen)4.665886.51
Topological polar surface area41.9323.74
Hydrogen-bond acceptors450.68
Hydrogen-bond donors138.08
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC23H31NO3dimensionless
Molecular weight369.505g/mol
Monoisotopic exact mass369.2304Da
Topological polar surface area41.93Ų
Calculated LogP (Wildman–Crippen)4.6658dimensionless
Molar refractivity (Wildman–Crippen)107.5028cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors1count
Rotatable bonds (strict)5count
Heavy atoms27count
Heteroatoms4count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4783fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area162.2782Ų
Valence electrons146count
Radical electrons0count
Bertz complexity764.9381index
Balaban J1.7484index

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 N-Benzyl Salbutamol Acetonide

Qualification and safety assessment of N-Benzyl Salbutamol Acetonide

Explore toxicological qualification of N-Benzyl Salbutamol Acetonide and ICH M7 mutagenic impurity assessment of N-Benzyl Salbutamol Acetonide for evaluation of this impurity in its pharmaceutical context.

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

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