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Database / Pharmaceutical impurity

Pharmaceutical impurity

4-(4-Chlorophenyl)-4-hydroxypiperidine

4-(4-Chlorophenyl)-4-hydroxypiperidine is listed in the pharmaceutical impurity collection under CAS 39512-49-7. Its represented structure has formula C11H14ClNO and a calculated molecular weight of 211.69 g/mol.

2D chemical structure

O H C l H N

Chemical identity

Catalog name
4-(4-Chlorophenyl)-4-hydroxypiperidine
Common name
4-(4-Chlorophenyl)-4-hydroxypiperidine
Chemical name
4-(4-Chlorophenyl)piperidin-4-ol
CAS
39512-49-7
SMILES
OC1(c2ccc(Cl)cc2)CCNCC1
InChI
InChI=1S/C11H14ClNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
InChIKey
LZAYOZUFUAMFLD-UHFFFAOYSA-N
Associated API
loperamide

Record ID: A53d6f66ab9c7

Computed properties

C11H14ClNO Molecular formula
211.692 g/molMolecular weight
211.0764 DaMonoisotopic exact mass
32.26 ŲTopological polar surface area
1.911 Calculated LogP (Wildman–Crippen)
57.4525 cm³/molMolar refractivity (Wildman–Crippen)
2 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N 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 weight211.69220.39
Calculated LogP (Wildman–Crippen)1.91140.89
Topological polar surface area32.2614.58
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H14ClNOdimensionless
Molecular weight211.692g/mol
Monoisotopic exact mass211.0764Da
Topological polar surface area32.26Ų
Calculated LogP (Wildman–Crippen)1.911dimensionless
Molar refractivity (Wildman–Crippen)57.4525cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms14count
Heteroatoms3count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4545fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area88.8976Ų
Valence electrons76count
Radical electrons0count
Bertz complexity303.5685index
Balaban J2.2346index

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 4-(4-Chlorophenyl)-4-hydroxypiperidine

Qualification and safety assessment of 4-(4-Chlorophenyl)-4-hydroxypiperidine

Explore toxicological qualification of 4-(4-Chlorophenyl)-4-hydroxypiperidine and ICH M7 mutagenic impurity assessment of 4-(4-Chlorophenyl)-4-hydroxypiperidine for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 4-(4-Chlorophenyl)-4-hydroxypiperidine and acceptable intake and limit justification for 4-(4-Chlorophenyl)-4-hydroxypiperidine. 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 4-(4-Chlorophenyl)-4-hydroxypiperidine

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