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Pharmaceutical impurity

Methyldopa EP impurity A

Methyldopa EP impurity A is listed in the pharmaceutical impurity collection under CAS 6739-31-7. Its represented structure has formula C11H15NO4 and a calculated molecular weight of 225.24 g/mol.

2D chemical structure

O H 2 N O O H H O ( S )

Chemical identity

Catalog name
Methyldopa EP impurity A
Common name
Methyldopa EP impurity A
Chemical name
(2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CAS
6739-31-7
SMILES
COc1cc(C[C@](C)(N)C(=O)O)ccc1O
InChI
InChI=1S/C11H15NO4/c1-11(12,10(14)15)6-7-3-4-8(13)9(5-7)16-2/h3-5,13H,6,12H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKey
BQHWFYPBSKGBMV-NSHDSACASA-N
Associated API
Methyldopa

Record ID: Ae3486c19aa73

Computed properties

C11H15NO4 Molecular formula
225.244 g/molMolecular weight
225.1001 DaMonoisotopic exact mass
92.78 ŲTopological polar surface area
0.7453 Calculated LogP (Wildman–Crippen)
58.591 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
3 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 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 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 weight225.24423.87
Calculated LogP (Wildman–Crippen)0.745321.71
Topological polar surface area92.7867.53
Hydrogen-bond acceptors450.68
Hydrogen-bond donors381.39
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC11H15NO4dimensionless
Molecular weight225.244g/mol
Monoisotopic exact mass225.1001Da
Topological polar surface area92.78Ų
Calculated LogP (Wildman–Crippen)0.7453dimensionless
Molar refractivity (Wildman–Crippen)58.591cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors3count
Rotatable bonds (strict)4count
Heavy atoms16count
Heteroatoms5count
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 stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area93.4595Ų
Valence electrons88count
Radical electrons0count
Bertz complexity400.9711index
Balaban J2.9431index

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 Methyldopa EP impurity A

Qualification and safety assessment of Methyldopa EP impurity A

Explore toxicological qualification of Methyldopa EP impurity A and ICH M7 mutagenic impurity assessment of Methyldopa EP impurity A for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Methyldopa EP impurity A and acceptable intake and limit justification for Methyldopa EP impurity A. 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 Methyldopa EP impurity A

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