API & reference standards

Pranoprofen

Pranoprofen is listed in the API and reference-standard collection under CAS 52549-17-4. Its represented structure has formula C15H13NO3 and a calculated molecular weight of 255.27 g/mol.

2D chemical structure

Chemical identity

Catalog name: Pranoprofen
Common name: Pranoprofen
Chemical name: 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid
CAS: 52549-17-4
SMILES: CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChI: InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Associated API: Pranoprofen

Record ID: A1e9abdfbaebc

Computed properties

C15H13NO3 Molecular formula

255.273 g/molMolecular weight

255.0895 DaMonoisotopic exact mass

59.42 Å²Topological polar surface area

2.9662 Calculated LogP (Wildman–Crippen)

69.6098 cm³/molMolar refractivity (Wildman–Crippen)

3 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. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	255.273	31.41
Calculated LogP (Wildman–Crippen)	2.9662	61.18
Topological polar surface area	59.42	40.28
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C15H13NO3	dimensionless
Molecular weight	255.273	g/mol
Monoisotopic exact mass	255.0895	Da
Topological polar surface area	59.42	Å²
Calculated LogP (Wildman–Crippen)	2.9662	dimensionless
Molar refractivity (Wildman–Crippen)	69.6098	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	19	count
Heteroatoms	4	count
Rings	3	count
Aromatic rings	2	count
Aliphatic rings	1	count
Saturated rings	0	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	1	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.2	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	1	count
Unspecified atom stereocenters	1	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	110.2314	Å²
Valence electrons	96	count
Radical electrons	0	count
Bertz complexity	651.589	index
Balaban J	1.9824	index

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 Pranoprofen

PDE, HBEL and impurity assessment for Pranoprofen

For a substance-specific assessment, request a PDE report for Pranoprofen or explore HBEL derivation for Pranoprofen. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Pranoprofen and qualification of impurities related to Pranoprofen.

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.

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