Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Ropivacaine Impurity 16

Ropivacaine Impurity 16 is listed in the pharmaceutical impurity collection under CAS 205993-83-5. Its represented structure has formula C14H21ClN2O and a calculated molecular weight of 268.79 g/mol.

2D chemical structure

N H O H N H C l

Chemical identity

Catalog name
Ropivacaine Impurity 16
Common name
Ropivacaine Impurity 16
Chemical name
N-(3,5-dimethylphenyl)piperidine-2-carboxamide;hydrochloride
CAS
205993-83-5
SMILES
Cc1cc(C)cc(NC(=O)C2CCCCN2)c1.Cl
InChI
InChI=1S/C14H20N2O.ClH/c1-10-7-11(2)9-12(8-10)16-14(17)13-5-3-4-6-15-13;/h7-9,13,15H,3-6H2,1-2H3,(H,16,17);1H
InChIKey
BWZLGTWBOPZTTK-UHFFFAOYSA-N
Associated API
Ropivacaine

Record ID: Aea8093c079dc

Computed properties

C14H21ClN2O Molecular formula
268.788 g/molMolecular weight
268.1342 DaMonoisotopic exact mass
41.13 ŲTopological polar surface area
2.8058 Calculated LogP (Wildman–Crippen)
77.4354 cm³/molMolar refractivity (Wildman–Crippen)
2 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. The SMILES contains 2 disconnected components. Calculations retain all represented components. 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 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl 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 weight268.78834.85
Calculated LogP (Wildman–Crippen)2.805858.04
Topological polar surface area41.1323.12
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H21ClN2Odimensionless
Molecular weight268.788g/mol
Monoisotopic exact mass268.1342Da
Topological polar surface area41.13Ų
Calculated LogP (Wildman–Crippen)2.8058dimensionless
Molar refractivity (Wildman–Crippen)77.4354cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms18count
Heteroatoms4count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area114.7594Ų
Valence electrons100count
Radical electrons0count
Bertz complexity394.0051index
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 Ropivacaine Impurity 16

Qualification and safety assessment of Ropivacaine Impurity 16

Explore toxicological qualification of Ropivacaine Impurity 16 and ICH M7 mutagenic impurity assessment of Ropivacaine Impurity 16 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ropivacaine Impurity 16 and acceptable intake and limit justification for Ropivacaine Impurity 16. 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.

Discuss an assessment for Ropivacaine Impurity 16

Explore Altox services and software through the Altox Pharma-Hub.