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Pharmaceutical impurity

Articaine EP Impurity E

Articaine EP Impurity E is listed in the pharmaceutical impurity collection under CAS 1796888-45-3. Its represented structure has formula C13H20N2O3S and a calculated molecular weight of 284.38 g/mol.

2D chemical structure

O O S N H O N H

Chemical identity

Catalog name
Articaine EP Impurity E
Common name
Articaine EP Impurity E
Chemical name
methyl 4-methyl-3-[2-(propan-2-ylamino)propanoylamino]thiophene-2-carboxylate
CAS
1796888-45-3
SMILES
COC(=O)c1scc(C)c1NC(=O)C(C)NC(C)C
InChI
InChI=1S/C13H20N2O3S/c1-7(2)14-9(4)12(16)15-10-8(3)6-19-11(10)13(17)18-5/h6-7,9,14H,1-5H3,(H,15,16)
InChIKey
MHGQFYHUUMZHET-UHFFFAOYSA-N
Associated API
Articaine

Record ID: A7c7a7980eb53

Computed properties

C13H20N2O3S Molecular formula
284.381 g/molMolecular weight
284.1195 DaMonoisotopic exact mass
67.43 ŲTopological polar surface area
2.1681 Calculated LogP (Wildman–Crippen)
76.7589 cm³/molMolar refractivity (Wildman–Crippen)
5 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. 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 S 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 weight284.38139.37
Calculated LogP (Wildman–Crippen)2.168145.69
Topological polar surface area67.4347.79
Hydrogen-bond acceptors565.12
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC13H20N2O3Sdimensionless
Molecular weight284.381g/mol
Monoisotopic exact mass284.1195Da
Topological polar surface area67.43Ų
Calculated LogP (Wildman–Crippen)2.1681dimensionless
Molar refractivity (Wildman–Crippen)76.7589cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms19count
Heteroatoms6count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5385fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area116.8926Ų
Valence electrons106count
Radical electrons0count
Bertz complexity468.4534index
Balaban J2.8436index

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 Articaine EP Impurity E

Qualification and safety assessment of Articaine EP Impurity E

Explore toxicological qualification of Articaine EP Impurity E and ICH M7 mutagenic impurity assessment of Articaine EP Impurity E for evaluation of this impurity in its pharmaceutical context.

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

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