Pharmaceutical impurity

Amisulpride Impurity 39

Amisulpride Impurity 39 is listed in the pharmaceutical impurity collection under CAS 22795-97-7. Its represented structure has formula C7H16N2 and a calculated molecular weight of 128.22 g/mol.

2D chemical structure

Chemical identity

Catalog name: Amisulpride Impurity 39
Common name: Amisulpride Impurity 39
Chemical name: [(2R)-1-ethylpyrrolidin-2-yl]methanamine
CAS: 22795-97-7
SMILES: CCN1CCC[C@@H]1CN
InChI: InChI=1S/C7H16N2/c1-2-9-5-3-4-7(9)6-8/h7H,2-6,8H2,1H3/t7-/m1/s1
InChIKey: UNRBEYYLYRXYCG-SSDOTTSWSA-N
Associated API: Amisulpride

Record ID: Ab3366e02bf96

Computed properties

C7H16N2 Molecular formula

128.219 g/molMolecular weight

128.1313 DaMonoisotopic exact mass

29.26 Å²Topological polar surface area

0.4294 Calculated LogP (Wildman–Crippen)

39.3234 cm³/molMolar refractivity (Wildman–Crippen)

2 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.

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	128.219	2.93
Calculated LogP (Wildman–Crippen)	0.4294	18.00
Topological polar surface area	29.26	12.77
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C7H16N2	dimensionless
Molecular weight	128.219	g/mol
Monoisotopic exact mass	128.1313	Da
Topological polar surface area	29.26	Å²
Calculated LogP (Wildman–Crippen)	0.4294	dimensionless
Molar refractivity (Wildman–Crippen)	39.3234	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	9	count
Heteroatoms	2	count
Rings	1	count
Aromatic rings	0	count
Aliphatic rings	1	count
Saturated rings	1	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	1	count
Saturated heterocycles	1	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	1	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	1	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	57.0228	Å²
Valence electrons	54	count
Radical electrons	0	count
Bertz complexity	72.9853	index
Balaban J	2.3195	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 39

Qualification and safety assessment of Amisulpride Impurity 39

Explore toxicological qualification of Amisulpride Impurity 39 and ICH M7 mutagenic impurity assessment of Amisulpride Impurity 39 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Amisulpride Impurity 39 and acceptable intake and limit justification for Amisulpride Impurity 39. 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 39

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