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Pharmaceutical impurity

Ticagrelor Impurity 13

Ticagrelor Impurity 13 is listed in the pharmaceutical impurity collection under CAS 1006376-62-0. Its represented structure has formula C10H9F2NO and a calculated molecular weight of 197.18 g/mol.

2D chemical structure

N H 2 O F F ( R ) ( R )

Chemical identity

Catalog name
Ticagrelor Impurity 13
Common name
Ticagrelor Impurity 13
Chemical name
trans-(1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide
CAS
1006376-62-0
SMILES
NC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChI
InChI=1S/C10H9F2NO/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H2,13,14)/t6-,7+/m0/s1
InChIKey
PYEJQVYISBUGDU-NKWVEPMBSA-N
Associated API
Ticagrelor

Record ID: A6caf712273eb

Computed properties

C10H9F2NO Molecular formula
197.184 g/molMolecular weight
197.0652 DaMonoisotopic exact mass
43.09 ŲTopological polar surface area
1.5536 Calculated LogP (Wildman–Crippen)
46.4004 cm³/molMolar refractivity (Wildman–Crippen)
1 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 1 2 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F 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 weight197.18416.86
Calculated LogP (Wildman–Crippen)1.553634.45
Topological polar surface area43.0924.59
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H9F2NOdimensionless
Molecular weight197.184g/mol
Monoisotopic exact mass197.0652Da
Topological polar surface area43.09Ų
Calculated LogP (Wildman–Crippen)1.5536dimensionless
Molar refractivity (Wildman–Crippen)46.4004cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms14count
Heteroatoms4count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.3fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area79.7178Ų
Valence electrons74count
Radical electrons0count
Bertz complexity391.7084index
Balaban J2.1971index

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 Ticagrelor Impurity 13

Qualification and safety assessment of Ticagrelor Impurity 13

Explore toxicological qualification of Ticagrelor Impurity 13 and ICH M7 mutagenic impurity assessment of Ticagrelor Impurity 13 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ticagrelor Impurity 13 and acceptable intake and limit justification for Ticagrelor Impurity 13. 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 Ticagrelor Impurity 13

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