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Pharmaceutical impurity

Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate

Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate is listed in the pharmaceutical impurity collection under CAS 139481-58-6. Its represented structure has formula C26H24N6O3 and a calculated molecular weight of 468.52 g/mol.

2D chemical structure

O O N O N N N N N H

Chemical identity

Catalog name
Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate
Common name
Not available
Chemical name
ethyl 2-ethoxy-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CAS
139481-58-6
SMILES
CCOC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c12
InChI
InChI=1S/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31)
InChIKey
BCPWNYREAURMOP-UHFFFAOYSA-N
Associated API
Matrix - API Family Candesartan Cilexetil

Record ID: A64f6f66e40af

Computed properties

C26H24N6O3 Molecular formula
468.517 g/molMolecular weight
468.191 DaMonoisotopic exact mass
107.81 ŲTopological polar surface area
4.5071 Calculated LogP (Wildman–Crippen)
131.0102 cm³/molMolar refractivity (Wildman–Crippen)
7 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.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 6 12 18 24 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 weight468.51781.54
Calculated LogP (Wildman–Crippen)4.507184.74
Topological polar surface area107.8176.39
Hydrogen-bond acceptors783.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)882.26

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC26H24N6O3dimensionless
Molecular weight468.517g/mol
Monoisotopic exact mass468.191Da
Topological polar surface area107.81Ų
Calculated LogP (Wildman–Crippen)4.5071dimensionless
Molar refractivity (Wildman–Crippen)131.0102cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors1count
Rotatable bonds (strict)8count
Heavy atoms35count
Heteroatoms9count
Rings5count
Aromatic rings5count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles2count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles3count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1923fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area201.2749Ų
Valence electrons176count
Radical electrons0count
Bertz complexity1,458.7821index
Balaban J1.5181index

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 Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate

Qualification and safety assessment of Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate

Explore toxicological qualification of Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate and ICH M7 mutagenic impurity assessment of Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate and acceptable intake and limit justification for Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate. 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 Ethyl 2-Ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate

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