Pharmaceutical impurity

Amisulpride Impurity 32

Amisulpride Impurity 32 is listed in the pharmaceutical impurity collection under CAS 1823413-49-5. Its represented structure has formula C9H8N2O3S and a calculated molecular weight of 224.24 g/mol.

2D chemical structure

Chemical identity

Catalog name: Amisulpride Impurity 32
Common name: Amisulpride Impurity 32
Chemical name: methyl 4-amino-2-hydroxy-5-thiocyanatobenzoate
CAS: 1823413-49-5
SMILES: COC(=O)c1cc(SC#N)c(N)cc1O
InChI: InChI=1S/C9H8N2O3S/c1-14-9(13)5-2-8(15-4-10)6(11)3-7(5)12/h2-3,12H,11H2,1H3
InChIKey: AZBAJFCAMYFNRE-UHFFFAOYSA-N
Associated API: Amisulpride

Record ID: Ae2d0bbf182ea

Computed properties

C9H8N2O3S Molecular formula

224.241 g/molMolecular weight

224.0256 DaMonoisotopic exact mass

96.34 Å²Topological polar surface area

1.3342 Calculated LogP (Wildman–Crippen)

55.3287 cm³/molMolar refractivity (Wildman–Crippen)

6 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.

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	224.241	23.63
Calculated LogP (Wildman–Crippen)	1.3342	30.67
Topological polar surface area	96.34	70.00
Hydrogen-bond acceptors	6	75.83
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C9H8N2O3S	dimensionless
Molecular weight	224.241	g/mol
Monoisotopic exact mass	224.0256	Da
Topological polar surface area	96.34	Å²
Calculated LogP (Wildman–Crippen)	1.3342	dimensionless
Molar refractivity (Wildman–Crippen)	55.3287	cm³/mol
Hydrogen-bond acceptors	6	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	2	count
Heavy atoms	15	count
Heteroatoms	6	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1111	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	90.4511	Å²
Valence electrons	78	count
Radical electrons	0	count
Bertz complexity	439.719	index
Balaban J	3.2399	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 Amisulpride Impurity 32

Qualification and safety assessment of Amisulpride Impurity 32

Explore toxicological qualification of Amisulpride Impurity 32 and ICH M7 mutagenic impurity assessment of Amisulpride Impurity 32 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Amisulpride Impurity 32 and acceptable intake and limit justification for Amisulpride Impurity 32. The relevant approach depends on the available evidence, exposure and duration of use.

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.

Discuss an assessment for Amisulpride Impurity 32

Explore Altox services and software through the Altox Pharma-Hub.