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Database / Pharmaceutical impurity

Pharmaceutical impurity

1-Hydroxycyclopentyl 2-chlorophenyl Ketone

1-Hydroxycyclopentyl 2-chlorophenyl Ketone is listed in the pharmaceutical impurity collection under CAS 90717-17-2. Its represented structure has formula C12H13ClO2 and a calculated molecular weight of 224.69 g/mol.

2D chemical structure

O C l O H

Chemical identity

Catalog name
1-Hydroxycyclopentyl 2-chlorophenyl Ketone
Common name
1-Hydroxycyclopentyl 2-chlorophenyl Ketone
Chemical name
(2-chlorophenyl)-(1-hydroxycyclopentyl)methanone
CAS
90717-17-2
SMILES
O=C(c1ccccc1Cl)C1(O)CCCC1
InChI
InChI=1S/C12H13ClO2/c13-10-6-2-1-5-9(10)11(14)12(15)7-3-4-8-12/h1-2,5-6,15H,3-4,7-8H2
InChIKey
OVTPOHDQDJTAEF-UHFFFAOYSA-N

Record ID: Ab0b9a590a5ad

Computed properties

C12H13ClO2 Molecular formula
224.687 g/molMolecular weight
224.0604 DaMonoisotopic exact mass
37.3 ŲTopological polar surface area
2.8278 Calculated LogP (Wildman–Crippen)
59.2003 cm³/molMolar refractivity (Wildman–Crippen)
2 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 Cl H O 0 3 6 9 12 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 weight224.68723.75
Calculated LogP (Wildman–Crippen)2.827858.38
Topological polar surface area37.318.83
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H13ClO2dimensionless
Molecular weight224.687g/mol
Monoisotopic exact mass224.0604Da
Topological polar surface area37.3Ų
Calculated LogP (Wildman–Crippen)2.8278dimensionless
Molar refractivity (Wildman–Crippen)59.2003cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms15count
Heteroatoms3count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.4167fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area93.8742Ų
Valence electrons80count
Radical electrons0count
Bertz complexity380.9634index
Balaban J2.3183index

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 1-Hydroxycyclopentyl 2-chlorophenyl Ketone

Qualification and safety assessment of 1-Hydroxycyclopentyl 2-chlorophenyl Ketone

Explore toxicological qualification of 1-Hydroxycyclopentyl 2-chlorophenyl Ketone and ICH M7 mutagenic impurity assessment of 1-Hydroxycyclopentyl 2-chlorophenyl Ketone for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1-Hydroxycyclopentyl 2-chlorophenyl Ketone and acceptable intake and limit justification for 1-Hydroxycyclopentyl 2-chlorophenyl Ketone. 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 1-Hydroxycyclopentyl 2-chlorophenyl Ketone

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