Pharmaceutical impurity

Raffinazine impurity 29

Raffinazine impurity 29 is listed in the pharmaceutical impurity collection under CAS 63057-17-0. Its represented structure has formula C11H15NO2 and a calculated molecular weight of 193.25 g/mol.

2D chemical structure

Chemical identity

Catalog name: Raffinazine impurity 29
Common name: Raffinazine impurity 29
Chemical name: N-(2-hydroxyethyl)-N,4-dimethylbenzamide
CAS: 63057-17-0
SMILES: Cc1ccc(C(=O)N(C)CCO)cc1
InChI: InChI=1S/C11H15NO2/c1-9-3-5-10(6-4-9)11(14)12(2)7-8-13/h3-6,13H,7-8H2,1-2H3
InChIKey: AUENAVFCDBZTEC-UHFFFAOYSA-N
Associated API: Raffinazine

Record ID: Af28c111c6e2c

Computed properties

C11H15NO2 Molecular formula

193.246 g/molMolecular weight

193.1103 DaMonoisotopic exact mass

40.54 Å²Topological polar surface area

1.0593 Calculated LogP (Wildman–Crippen)

55.2253 cm³/molMolar refractivity (Wildman–Crippen)

2 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	193.246	15.81
Calculated LogP (Wildman–Crippen)	1.0593	26.17
Topological polar surface area	40.54	22.55
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C11H15NO2	dimensionless
Molecular weight	193.246	g/mol
Monoisotopic exact mass	193.1103	Da
Topological polar surface area	40.54	Å²
Calculated LogP (Wildman–Crippen)	1.0593	dimensionless
Molar refractivity (Wildman–Crippen)	55.2253	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	3	count
Heavy atoms	14	count
Heteroatoms	3	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.3636	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	83.9717	Å²
Valence electrons	76	count
Radical electrons	0	count
Bertz complexity	305.5685	index
Balaban J	2.7377	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 Raffinazine impurity 29

Qualification and safety assessment of Raffinazine impurity 29

Explore toxicological qualification of Raffinazine impurity 29 and ICH M7 mutagenic impurity assessment of Raffinazine impurity 29 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Raffinazine impurity 29 and acceptable intake and limit justification for Raffinazine impurity 29. 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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