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Pharmaceutical impurity

Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide

Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide is listed in the pharmaceutical impurity collection under CAS 167105-80-8. Its represented structure has formula C19H22N2O5 and a calculated molecular weight of 358.39 g/mol.

2D chemical structure

O N O H N O H O H O H

Chemical identity

Catalog name
Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide
Common name
Ketorolac Trometamol Imp. E (EP)
Chemical name
5-benzoyl-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CAS
167105-80-8
SMILES
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NC(CO)(CO)CO
InChI
InChI=1S/C19H22N2O5/c22-10-19(11-23,12-24)20-18(26)14-8-9-21-15(14)6-7-16(21)17(25)13-4-2-1-3-5-13/h1-7,14,22-24H,8-12H2,(H,20,26)
InChIKey
QYIXDZZHVVTARJ-UHFFFAOYSA-N
Associated API
Ketorolac Trometamol

Record ID: A7a26e3083b66

Computed properties

C19H22N2O5 Molecular formula
358.394 g/molMolecular weight
358.1529 DaMonoisotopic exact mass
111.79 ŲTopological polar surface area
0.0383 Calculated LogP (Wildman–Crippen)
93.7956 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
4 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 weight358.39460.08
Calculated LogP (Wildman–Crippen)0.038314.42
Topological polar surface area111.7978.19
Hydrogen-bond acceptors565.12
Hydrogen-bond donors489.70
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H22N2O5dimensionless
Molecular weight358.394g/mol
Monoisotopic exact mass358.1529Da
Topological polar surface area111.79Ų
Calculated LogP (Wildman–Crippen)0.0383dimensionless
Molar refractivity (Wildman–Crippen)93.7956cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors4count
Rotatable bonds (strict)7count
Heavy atoms26count
Heteroatoms7count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3684fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area150.4419Ų
Valence electrons138count
Radical electrons0count
Bertz complexity787.2511index
Balaban J1.8204index

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 Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide

Qualification and safety assessment of Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide

Explore toxicological qualification of Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide and ICH M7 mutagenic impurity assessment of Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide and acceptable intake and limit justification for Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide. 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 Ketorolac Trometamol Imp. E (EP): (1RS)-5-Benzoyl-N-[2-hydroxy- 1,1-bis(hydroxymethyl)ethyl]-2,3-dihydro-1H- pyrrolizine-1-carboxamide

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