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Pharmaceutical impurity

(2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one

(2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one is listed in the pharmaceutical impurity collection under CAS 487-26-3. Its represented structure has formula C15H12O2 and a calculated molecular weight of 224.26 g/mol.

2D chemical structure

O O

Chemical identity

Catalog name
(2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one
Common name
Not available
Chemical name
2-phenyl-2,3-dihydrochromen-4-one
CAS
487-26-3
SMILES
O=C1CC(c2ccccc2)Oc2ccccc21
InChI
InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
InChIKey
ZONYXWQDUYMKFB-UHFFFAOYSA-N
Associated API
Matrix - API Family Propafenone Hydrochloride

Record ID: A5483e1f38b96

Computed properties

C15H12O2 Molecular formula
224.259 g/molMolecular weight
224.0837 DaMonoisotopic exact mass
26.3 ŲTopological polar surface area
3.3931 Calculated LogP (Wildman–Crippen)
65.2005 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
0 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 H 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 weight224.25923.65
Calculated LogP (Wildman–Crippen)3.393169.05
Topological polar surface area26.310.80
Hydrogen-bond acceptors215.92
Hydrogen-bond donors011.28
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H12O2dimensionless
Molecular weight224.259g/mol
Monoisotopic exact mass224.0837Da
Topological polar surface area26.3Ų
Calculated LogP (Wildman–Crippen)3.3931dimensionless
Molar refractivity (Wildman–Crippen)65.2005cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors0count
Rotatable bonds (strict)1count
Heavy atoms17count
Heteroatoms2count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area99.8526Ų
Valence electrons84count
Radical electrons0count
Bertz complexity545.8581index
Balaban J1.9684index

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 (2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one

Qualification and safety assessment of (2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one

Explore toxicological qualification of (2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one and ICH M7 mutagenic impurity assessment of (2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for (2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one and acceptable intake and limit justification for (2RS)-2-Phenyl-2,3-dihydro-4H-1-benzopyran-4-one. 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.

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