Pharmaceutical impurity

Maropitam Benzylamine Salt

Maropitam Benzylamine Salt is listed in the pharmaceutical impurity collection under CAS 1226409-70-6. Its represented structure has formula C12H19NO and a calculated molecular weight of 193.29 g/mol.

2D chemical structure

Chemical identity

Catalog name: Maropitam Benzylamine Salt
Common name: Maropitam Benzylamine Salt
Chemical name: (5-tert-butyl-2-methoxyphenyl)methanamine
CAS: 1226409-70-6
SMILES: COc1ccc(C(C)(C)C)cc1CN
InChI: InChI=1S/C12H19NO/c1-12(2,3)10-5-6-11(14-4)9(7-10)8-13/h5-7H,8,13H2,1-4H3
InChIKey: HXWJVGQRJZZUOD-UHFFFAOYSA-N

Record ID: Ae3865a214968

Computed properties

C12H19NO Molecular formula

193.29 g/molMolecular weight

193.1467 DaMonoisotopic exact mass

35.25 Å²Topological polar surface area

2.4514 Calculated LogP (Wildman–Crippen)

59.5854 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	193.29	15.87
Calculated LogP (Wildman–Crippen)	2.4514	51.31
Topological polar surface area	35.25	16.90
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C12H19NO	dimensionless
Molecular weight	193.29	g/mol
Monoisotopic exact mass	193.1467	Da
Topological polar surface area	35.25	Å²
Calculated LogP (Wildman–Crippen)	2.4514	dimensionless
Molar refractivity (Wildman–Crippen)	59.5854	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	14	count
Heteroatoms	2	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	0.5	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	86.0745	Å²
Valence electrons	78	count
Radical electrons	0	count
Bertz complexity	312.588	index
Balaban J	3.1419	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 Maropitam Benzylamine Salt

Qualification and safety assessment of Maropitam Benzylamine Salt

Explore toxicological qualification of Maropitam Benzylamine Salt and ICH M7 mutagenic impurity assessment of Maropitam Benzylamine Salt for evaluation of this impurity in its pharmaceutical context.

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

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