Pharmaceutical impurity

Milrinone Impurity 2

Milrinone Impurity 2 is listed in the pharmaceutical impurity collection under CAS 400063-10-7. Its represented structure has formula C12H7N3O2 and a calculated molecular weight of 225.21 g/mol.

2D chemical structure

Chemical identity

Catalog name: Milrinone Impurity 2
Common name: Milrinone Impurity 2
Chemical name: 6-formyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carbonitrile
CAS: 400063-10-7
SMILES: N#Cc1cc(-c2ccncc2)c(C=O)[nH]c1=O
InChI: InChI=1S/C12H7N3O2/c13-6-9-5-10(8-1-3-14-4-2-8)11(7-16)15-12(9)17/h1-5,7H,(H,15,17)
InChIKey: HTXLYSCLFULIJI-UHFFFAOYSA-N
Associated API: Milrinone

Record ID: A563a7d9d2aa0

Computed properties

C12H7N3O2 Molecular formula

225.207 g/molMolecular weight

225.0538 DaMonoisotopic exact mass

86.61 Å²Topological polar surface area

1.1211 Calculated LogP (Wildman–Crippen)

60.3962 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	225.207	23.82
Calculated LogP (Wildman–Crippen)	1.1211	27.20
Topological polar surface area	86.61	62.78
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	C12H7N3O2	dimensionless
Molecular weight	225.207	g/mol
Monoisotopic exact mass	225.0538	Da
Topological polar surface area	86.61	Å²
Calculated LogP (Wildman–Crippen)	1.1211	dimensionless
Molar refractivity (Wildman–Crippen)	60.3962	cm³/mol
Hydrogen-bond acceptors	4	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	17	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	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	96.3733	Å²
Valence electrons	82	count
Radical electrons	0	count
Bertz complexity	653.6863	index
Balaban J	2.7332	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 2

Qualification and safety assessment of Milrinone Impurity 2

Explore toxicological qualification of Milrinone Impurity 2 and ICH M7 mutagenic impurity assessment of Milrinone Impurity 2 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Milrinone Impurity 2 and acceptable intake and limit justification for Milrinone Impurity 2. 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 2

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