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Pharmaceutical impurity

Imatinib Impurity 59

Imatinib Impurity 59 is listed in the pharmaceutical impurity collection under CAS 796738-72-2. Its represented structure has formula C8H10N4O2 and a calculated molecular weight of 194.19 g/mol.

2D chemical structure

N + O O - N H 2 N N H 2

Chemical identity

Catalog name
Imatinib Impurity 59
Common name
Imatinib Impurity 59
Chemical name
2-(2-methyl-4-nitrophenyl)guanidine
CAS
796738-72-2
SMILES
Cc1cc([N+](=O)[O-])ccc1N=C(N)N
InChI
InChI=1S/C8H10N4O2/c1-5-4-6(12(13)14)2-3-7(5)11-8(9)10/h2-4H,1H3,(H4,9,10,11)
InChIKey
STXXMCQQEVOHHE-UHFFFAOYSA-N
Associated API
Imatinib

Record ID: A6296e42ed11c

Computed properties

C8H10N4O2 Molecular formula
194.194 g/molMolecular weight
194.0804 DaMonoisotopic exact mass
107.54 ŲTopological polar surface area
0.8081 Calculated LogP (Wildman–Crippen)
53.3032 cm³/molMolar refractivity (Wildman–Crippen)
3 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.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 3 6 9 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 weight194.19416.06
Calculated LogP (Wildman–Crippen)0.808122.61
Topological polar surface area107.5476.23
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H10N4O2dimensionless
Molecular weight194.194g/mol
Monoisotopic exact mass194.0804Da
Topological polar surface area107.54Ų
Calculated LogP (Wildman–Crippen)0.8081dimensionless
Molar refractivity (Wildman–Crippen)53.3032cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms14count
Heteroatoms6count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.125fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area80.3894Ų
Valence electrons74count
Radical electrons0count
Bertz complexity396.3278index
Balaban J3.14index

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 Imatinib Impurity 59

Qualification and safety assessment of Imatinib Impurity 59

Explore toxicological qualification of Imatinib Impurity 59 and ICH M7 mutagenic impurity assessment of Imatinib Impurity 59 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Imatinib Impurity 59 and acceptable intake and limit justification for Imatinib Impurity 59. 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.

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