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API & reference standards

Naphazoline nitrate

Naphazoline nitrate is listed in the API and reference-standard collection under CAS 5144-52-5. Its represented structure has formula C14H15N3O3 and a calculated molecular weight of 273.29 g/mol.

2D chemical structure

O N + O - H O N H N

Chemical identity

Catalog name
Naphazoline nitrate
Common name
Naphazoline nitrate
Chemical name
2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole;nitric acid
CAS
5144-52-5
SMILES
O=[N+]([O-])O.c1ccc2c(CC3=NCCN3)cccc2c1
InChI
InChI=1S/C14H14N2.HNO3/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;2-1(3)4/h1-7H,8-10H2,(H,15,16);(H,2,3,4)
InChIKey
ZAHXYMFVNNUHCP-UHFFFAOYSA-N

Record ID: A36516dfd0f03

Computed properties

C14H15N3O3 Molecular formula
273.292 g/molMolecular weight
273.1113 DaMonoisotopic exact mass
87.76 ŲTopological polar surface area
2.0363 Calculated LogP (Wildman–Crippen)
76.7376 cm³/molMolar refractivity (Wildman–Crippen)
4 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. The SMILES contains 2 disconnected components. Calculations retain all represented components.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C 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 weight273.29236.18
Calculated LogP (Wildman–Crippen)2.036343.34
Topological polar surface area87.7663.97
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC14H15N3O3dimensionless
Molecular weight273.292g/mol
Monoisotopic exact mass273.1113Da
Topological polar surface area87.76Ų
Calculated LogP (Wildman–Crippen)2.0363dimensionless
Molar refractivity (Wildman–Crippen)76.7376cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms20count
Heteroatoms6count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2143fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area115.4193Ų
Valence electrons104count
Radical electrons0count
Bertz complexity631.1017index
Balaban J0index

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 Naphazoline nitrate

PDE, HBEL and impurity assessment for Naphazoline nitrate

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

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

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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