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Pharmaceutical impurity

Mirabegron M9

Mirabegron M9 is listed in the pharmaceutical impurity collection under CAS 18699-02-0. Its represented structure has formula C10H11NO3 and a calculated molecular weight of 193.20 g/mol.

2D chemical structure

O N H O O H

Chemical identity

Catalog name
Mirabegron M9
Common name
Mirabegron M9
Chemical name
2-(4-acetamidophenyl)acetic acid
CAS
18699-02-0
SMILES
CC(=O)Nc1ccc(CC(=O)O)cc1
InChI
InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
InChIKey
MROJXXOCABQVEF-UHFFFAOYSA-N

Record ID: Ab8143ebdf5de

Computed properties

C10H11NO3 Molecular formula
193.202 g/molMolecular weight
193.0739 DaMonoisotopic exact mass
66.4 ŲTopological polar surface area
1.2721 Calculated LogP (Wildman–Crippen)
52.0855 cm³/molMolar refractivity (Wildman–Crippen)
2 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

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 3 6 9 Number of atoms

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
DescriptorValuePercentile
Molecular weight193.20215.74
Calculated LogP (Wildman–Crippen)1.272129.60
Topological polar surface area66.446.51
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H11NO3dimensionless
Molecular weight193.202g/mol
Monoisotopic exact mass193.0739Da
Topological polar surface area66.4Ų
Calculated LogP (Wildman–Crippen)1.2721dimensionless
Molar refractivity (Wildman–Crippen)52.0855cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)3count
Heavy atoms14count
Heteroatoms4count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area81.5583Ų
Valence electrons74count
Radical electrons0count
Bertz complexity307.8897index
Balaban J2.68index

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 Mirabegron M9

Qualification and safety assessment of Mirabegron M9

Explore toxicological qualification of Mirabegron M9 and ICH M7 mutagenic impurity assessment of Mirabegron M9 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Mirabegron M9 and acceptable intake and limit justification for Mirabegron M9. 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.

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