Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Mirtazapine Related Compound B

Mirtazapine Related Compound B is listed in the pharmaceutical impurity collection under CAS 155172-12-6. Its represented structure has formula C17H19N3O and a calculated molecular weight of 281.36 g/mol.

2D chemical structure

N + O - N N

Chemical identity

Catalog name
Mirtazapine Related Compound B
Common name
Mirtazapine Related Compound B
Chemical name
Not available
CAS
155172-12-6
SMILES
C[N+]1([O-])CCN2c3ncccc3Cc3ccccc3C2C1
InChI
InChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3
InChIKey
GAFCUVMEBFTFQJ-UHFFFAOYSA-N
Associated API
mirtazapine | Mirtazapine

Record ID: A7ea4272315bf

Computed properties

C17H19N3O Molecular formula
281.359 g/molMolecular weight
281.1528 DaMonoisotopic exact mass
39.19 ŲTopological polar surface area
2.4915 Calculated LogP (Wildman–Crippen)
82.8574 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 2 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 weight281.35938.48
Calculated LogP (Wildman–Crippen)2.491552.01
Topological polar surface area39.1921.36
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC17H19N3Odimensionless
Molecular weight281.359g/mol
Monoisotopic exact mass281.1528Da
Topological polar surface area39.19Ų
Calculated LogP (Wildman–Crippen)2.4915dimensionless
Molar refractivity (Wildman–Crippen)82.8574cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)0count
Heavy atoms21count
Heteroatoms4count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles2count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3529fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area124.364Ų
Valence electrons108count
Radical electrons0count
Bertz complexity683.2404index
Balaban J1.8974index

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 Mirtazapine Related Compound B

Qualification and safety assessment of Mirtazapine Related Compound B

Explore toxicological qualification of Mirtazapine Related Compound B and ICH M7 mutagenic impurity assessment of Mirtazapine Related Compound B for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Mirtazapine Related Compound B and acceptable intake and limit justification for Mirtazapine Related Compound B. 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 Mirtazapine Related Compound B

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