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Pharmaceutical impurity

Nimodipine EP Impurity B

Nimodipine EP Impurity B is listed in the pharmaceutical impurity collection under CAS 21881-78-7. Its represented structure has formula C21H26N2O6 and a calculated molecular weight of 402.45 g/mol.

2D chemical structure

O O N + O O - O O N H

Chemical identity

Catalog name
Nimodipine EP Impurity B
Common name
Nimodipine EP Impurity B
Chemical name
dipropan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CAS
21881-78-7
SMILES
CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
InChI
InChI=1S/C21H26N2O6/c1-11(2)28-20(24)17-13(5)22-14(6)18(21(25)29-12(3)4)19(17)15-8-7-9-16(10-15)23(26)27/h7-12,19,22H,1-6H3
InChIKey
UPOXKUKUWZYRQV-UHFFFAOYSA-N
Associated API
Nimodipine

Record ID: Ab5e4393dba9b

Computed properties

C21H26N2O6 Molecular formula
402.447 g/molMolecular weight
402.1791 DaMonoisotopic exact mass
107.77 ŲTopological polar surface area
3.7328 Calculated LogP (Wildman–Crippen)
106.8291 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 2 4 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 weight402.44770.01
Calculated LogP (Wildman–Crippen)3.732874.53
Topological polar surface area107.7776.33
Hydrogen-bond acceptors783.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H26N2O6dimensionless
Molecular weight402.447g/mol
Monoisotopic exact mass402.1791Da
Topological polar surface area107.77Ų
Calculated LogP (Wildman–Crippen)3.7328dimensionless
Molar refractivity (Wildman–Crippen)106.8291cm³/mol
Hydrogen-bond acceptors7count
Hydrogen-bond donors1count
Rotatable bonds (strict)6count
Heavy atoms29count
Heteroatoms8count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4286fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area169.2735Ų
Valence electrons156count
Radical electrons0count
Bertz complexity854.1873index
Balaban J2.6812index

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 Nimodipine EP Impurity B

Qualification and safety assessment of Nimodipine EP Impurity B

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

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

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