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API & reference standards

Nafoxidine Hydrochloride

Nafoxidine Hydrochloride is listed in the API and reference-standard collection under CAS 1847-63-8. Its represented structure has formula C29H32ClNO2 and a calculated molecular weight of 462.03 g/mol.

2D chemical structure

O O N H C l

Chemical identity

Catalog name
Nafoxidine Hydrochloride
Common name
Nafoxidine Hydrochloride
Chemical name
1-[2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CAS
1847-63-8
SMILES
COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1.Cl
InChI
InChI=1S/C29H31NO2.ClH/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30;/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3;1H
InChIKey
HJOOGTROABIIIU-UHFFFAOYSA-N

Record ID: Adad8f677c787

Computed properties

C29H32ClNO2 Molecular formula
462.033 g/molMolecular weight
461.2122 DaMonoisotopic exact mass
21.7 ŲTopological polar surface area
6.4969 Calculated LogP (Wildman–Crippen)
138.532 cm³/molMolar refractivity (Wildman–Crippen)
3 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. 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 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 8 16 24 32 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 weight462.03380.62
Calculated LogP (Wildman–Crippen)6.496996.13
Topological polar surface area21.77.91
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)776.94

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC29H32ClNO2dimensionless
Molecular weight462.033g/mol
Monoisotopic exact mass461.2122Da
Topological polar surface area21.7Ų
Calculated LogP (Wildman–Crippen)6.4969dimensionless
Molar refractivity (Wildman–Crippen)138.532cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)7count
Heavy atoms33count
Heteroatoms4count
Rings5count
Aromatic rings3count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles3count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.3103fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area202.9987Ų
Valence electrons172count
Radical electrons0count
Bertz complexity1,086.3645index
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 Nafoxidine Hydrochloride

PDE, HBEL and impurity assessment for Nafoxidine Hydrochloride

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

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

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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