Pharmaceutical impurity

Methadone Impurity 1

Methadone Impurity 1 is listed in the pharmaceutical impurity collection under CAS 15521-18-3. Its represented structure has formula C5H13NO and a calculated molecular weight of 103.17 g/mol.

2D chemical structure

Chemical identity

Catalog name: Methadone Impurity 1
Common name: Methadone Impurity 1
Chemical name: 2-(dimethylamino)propan-1-ol
CAS: 15521-18-3
SMILES: CC(CO)N(C)C
InChI: InChI=1S/C5H13NO/c1-5(4-7)6(2)3/h5,7H,4H2,1-3H3
InChIKey: PBKGYWLWIJLDGZ-UHFFFAOYSA-N
Associated API: Methadone

Record ID: Ad42df087fbe2

Computed properties

C5H13NO Molecular formula

103.165 g/molMolecular weight

103.0997 DaMonoisotopic exact mass

23.47 Å²Topological polar surface area

-0.0712 Calculated LogP (Wildman–Crippen)

30.2348 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. 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	103.165	1.01
Calculated LogP (Wildman–Crippen)	-0.0712	13.42
Topological polar surface area	23.47	8.35
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	C5H13NO	dimensionless
Molecular weight	103.165	g/mol
Monoisotopic exact mass	103.0997	Da
Topological polar surface area	23.47	Å²
Calculated LogP (Wildman–Crippen)	-0.0712	dimensionless
Molar refractivity (Wildman–Crippen)	30.2348	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	7	count
Heteroatoms	2	count
Rings	0	count
Aromatic rings	0	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	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	1	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	44.7531	Å²
Valence electrons	44	count
Radical electrons	0	count
Bertz complexity	45.3448	index
Balaban J	3.1442	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 Methadone Impurity 1

Qualification and safety assessment of Methadone Impurity 1

Explore toxicological qualification of Methadone Impurity 1 and ICH M7 mutagenic impurity assessment of Methadone Impurity 1 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Methadone Impurity 1 and acceptable intake and limit justification for Methadone Impurity 1. 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 Methadone Impurity 1

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