Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Ethyl 3-Amino-4-methylbenzoate

Ethyl 3-Amino-4-methylbenzoate is listed in the pharmaceutical impurity collection under CAS 41191-92-8. Its represented structure has formula C10H13NO2 and a calculated molecular weight of 179.22 g/mol.

2D chemical structure

O O N H 2

Chemical identity

Catalog name
Ethyl 3-Amino-4-methylbenzoate
Common name
Not available
Chemical name
ethyl 3-amino-4-methylbenzoate
CAS
41191-92-8
SMILES
CCOC(=O)c1ccc(C)c(N)c1
InChI
InChI=1S/C10H13NO2/c1-3-13-10(12)8-5-4-7(2)9(11)6-8/h4-6H,3,11H2,1-2H3
InChIKey
MCNBNDUVWQEKNZ-UHFFFAOYSA-N
Associated API
Matrix - API Family Nilotinib Hydrochloride Monohydrate

Record ID: A772126432bf2

Computed properties

C10H13NO2 Molecular formula
179.219 g/molMolecular weight
179.0946 DaMonoisotopic exact mass
52.32 ŲTopological polar surface area
1.7539 Calculated LogP (Wildman–Crippen)
51.5479 cm³/molMolar refractivity (Wildman–Crippen)
3 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

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 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 weight179.21912.24
Calculated LogP (Wildman–Crippen)1.753937.81
Topological polar surface area52.3233.15
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H13NO2dimensionless
Molecular weight179.219g/mol
Monoisotopic exact mass179.0946Da
Topological polar surface area52.32Ų
Calculated LogP (Wildman–Crippen)1.7539dimensionless
Molar refractivity (Wildman–Crippen)51.5479cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms13count
Heteroatoms3count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area77.5061Ų
Valence electrons70count
Radical electrons0count
Bertz complexity320.7008index
Balaban J2.9029index

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 Ethyl 3-Amino-4-methylbenzoate

Qualification and safety assessment of Ethyl 3-Amino-4-methylbenzoate

Explore toxicological qualification of Ethyl 3-Amino-4-methylbenzoate and ICH M7 mutagenic impurity assessment of Ethyl 3-Amino-4-methylbenzoate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ethyl 3-Amino-4-methylbenzoate and acceptable intake and limit justification for Ethyl 3-Amino-4-methylbenzoate. 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 Ethyl 3-Amino-4-methylbenzoate

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