Pharmaceutical impurity

Milrinone Impurity 5

Milrinone Impurity 5 is listed in the pharmaceutical impurity collection under CAS 1443528-66-2. Its represented structure has formula C13H12N2O3 and a calculated molecular weight of 244.25 g/mol.

2D chemical structure

Chemical identity

Catalog name: Milrinone Impurity 5
Common name: Milrinone Impurity 5
Chemical name: methyl 6-methyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carboxylate
CAS: 1443528-66-2
SMILES: COC(=O)c1cc(-c2ccncc2)c(C)[nH]c1=O
InChI: InChI=1S/C13H12N2O3/c1-8-10(9-3-5-14-6-4-9)7-11(12(16)15-8)13(17)18-2/h3-7H,1-2H3,(H,15,16)
InChIKey: TURKYLMVGLRMEX-UHFFFAOYSA-N
Associated API: Milrinone

Record ID: A6b73a0742cc2

Computed properties

C13H12N2O3 Molecular formula

244.25 g/molMolecular weight

244.0848 DaMonoisotopic exact mass

72.05 Å²Topological polar surface area

1.5319 Calculated LogP (Wildman–Crippen)

66.3702 cm³/molMolar refractivity (Wildman–Crippen)

4 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	244.25	28.72
Calculated LogP (Wildman–Crippen)	1.5319	34.03
Topological polar surface area	72.05	51.19
Hydrogen-bond acceptors	4	50.68
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C13H12N2O3	dimensionless
Molecular weight	244.25	g/mol
Monoisotopic exact mass	244.0848	Da
Topological polar surface area	72.05	Å²
Calculated LogP (Wildman–Crippen)	1.5319	dimensionless
Molar refractivity (Wildman–Crippen)	66.3702	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	18	count
Heteroatoms	5	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	2	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1538	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	103.4592	Å²
Valence electrons	92	count
Radical electrons	0	count
Bertz complexity	632.4298	index
Balaban J	2.6253	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 Milrinone Impurity 5

Qualification and safety assessment of Milrinone Impurity 5

Explore toxicological qualification of Milrinone Impurity 5 and ICH M7 mutagenic impurity assessment of Milrinone Impurity 5 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Milrinone Impurity 5 and acceptable intake and limit justification for Milrinone Impurity 5. 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 Milrinone Impurity 5

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