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Pharmaceutical impurity

3-O-Methyl Carbidopa

3-O-Methyl Carbidopa is listed in the pharmaceutical impurity collection under CAS 85933-19-3. Its represented structure has formula C11H16N2O4 and a calculated molecular weight of 240.26 g/mol.

2D chemical structure

O H N N H 2 O O H H O

Chemical identity

Catalog name
3-O-Methyl Carbidopa
Common name
3-O-Methyl Carbidopa
Chemical name
2-hydrazinyl-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CAS
85933-19-3
SMILES
COc1cc(CC(C)(NN)C(=O)O)ccc1O
InChI
InChI=1S/C11H16N2O4/c1-11(13-12,10(15)16)6-7-3-4-8(14)9(5-7)17-2/h3-5,13-14H,6,12H2,1-2H3,(H,15,16)
InChIKey
CZEXQBQCMOVXGP-UHFFFAOYSA-N

Record ID: A6ed2ce47735d

Computed properties

C11H16N2O4 Molecular formula
240.259 g/molMolecular weight
240.111 DaMonoisotopic exact mass
104.81 ŲTopological polar surface area
0.2499 Calculated LogP (Wildman–Crippen)
61.7267 cm³/molMolar refractivity (Wildman–Crippen)
5 countHydrogen-bond acceptors
4 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

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

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 4 8 12 16 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 weight240.25927.59
Calculated LogP (Wildman–Crippen)0.249916.17
Topological polar surface area104.8174.87
Hydrogen-bond acceptors565.12
Hydrogen-bond donors489.70
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H16N2O4dimensionless
Molecular weight240.259g/mol
Monoisotopic exact mass240.111Da
Topological polar surface area104.81Ų
Calculated LogP (Wildman–Crippen)0.2499dimensionless
Molar refractivity (Wildman–Crippen)61.7267cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors4count
Rotatable bonds (strict)5count
Heavy atoms17count
Heteroatoms6count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3636fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area98.9795Ų
Valence electrons94count
Radical electrons0count
Bertz complexity421.9325index
Balaban J2.9845index

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 3-O-Methyl Carbidopa

Qualification and safety assessment of 3-O-Methyl Carbidopa

Explore toxicological qualification of 3-O-Methyl Carbidopa and ICH M7 mutagenic impurity assessment of 3-O-Methyl Carbidopa for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 3-O-Methyl Carbidopa and acceptable intake and limit justification for 3-O-Methyl Carbidopa. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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 3-O-Methyl Carbidopa

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