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Database / Pharmaceutical impurity

Pharmaceutical impurity

Oxazepam for peak identification

Oxazepam for peak identification is listed in the pharmaceutical impurity collection under CAS 604-75-1. Its represented structure has formula C15H11ClN2O2 and a calculated molecular weight of 286.72 g/mol.

2D chemical structure

O N H C l N O H

Chemical identity

Catalog name
Oxazepam for peak identification
Common name
Oxazepam for peak identification
Chemical name
Not available
CAS
604-75-1
SMILES
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
InChI
InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
InChIKey
ADIMAYPTOBDMTL-UHFFFAOYSA-N
Associated API
oxazepam

Record ID: A716e6e6a3764

Computed properties

C15H11ClN2O2 Molecular formula
286.718 g/molMolecular weight
286.0509 DaMonoisotopic exact mass
61.69 ŲTopological polar surface area
2.4479 Calculated LogP (Wildman–Crippen)
78.1695 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. 1 potential atom stereocenters have unspecified configuration.

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 Cl H N O 0 4 8 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 weight286.71840.18
Calculated LogP (Wildman–Crippen)2.447951.24
Topological polar surface area61.6942.19
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H11ClN2O2dimensionless
Molecular weight286.718g/mol
Monoisotopic exact mass286.0509Da
Topological polar surface area61.69Ų
Calculated LogP (Wildman–Crippen)2.4479dimensionless
Molar refractivity (Wildman–Crippen)78.1695cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms20count
Heteroatoms5count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.0667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area120.2817Ų
Valence electrons100count
Radical electrons0count
Bertz complexity698.2746index
Balaban J2.2316index

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 Oxazepam for peak identification

Qualification and safety assessment of Oxazepam for peak identification

Explore toxicological qualification of Oxazepam for peak identification and ICH M7 mutagenic impurity assessment of Oxazepam for peak identification for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Oxazepam for peak identification and acceptable intake and limit justification for Oxazepam for peak identification. 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 Oxazepam for peak identification

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