Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Bendamustine Impurity 27

Bendamustine Impurity 27 is listed in the pharmaceutical impurity collection under CAS 1228552-02-0. Its represented structure has formula C16H21N3O3 and a calculated molecular weight of 303.36 g/mol.

2D chemical structure

N O H O N N O

Chemical identity

Catalog name
Bendamustine Impurity 27
Common name
Bendamustine Impurity 27
Chemical name
4-(1-methyl-5-morpholin-4-ylbenzimidazol-2-yl)butanoic acid
CAS
1228552-02-0
SMILES
Cn1c(CCCC(=O)O)nc2cc(N3CCOCC3)ccc21
InChI
InChI=1S/C16H21N3O3/c1-18-14-6-5-12(19-7-9-22-10-8-19)11-13(14)17-15(18)3-2-4-16(20)21/h5-6,11H,2-4,7-10H2,1H3,(H,20,21)
InChIKey
SEJQBOGHXQJRBF-UHFFFAOYSA-N
Associated API
Bendamustine

Record ID: A394fdeadf85b

Computed properties

C16H21N3O3 Molecular formula
303.362 g/molMolecular weight
303.1583 DaMonoisotopic exact mass
67.59 ŲTopological polar surface area
1.8172 Calculated LogP (Wildman–Crippen)
84.3198 cm³/molMolar refractivity (Wildman–Crippen)
4 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 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 weight303.36245.30
Calculated LogP (Wildman–Crippen)1.817239.05
Topological polar surface area67.5947.99
Hydrogen-bond acceptors450.68
Hydrogen-bond donors138.08
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H21N3O3dimensionless
Molecular weight303.362g/mol
Monoisotopic exact mass303.1583Da
Topological polar surface area67.59Ų
Calculated LogP (Wildman–Crippen)1.8172dimensionless
Molar refractivity (Wildman–Crippen)84.3198cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors1count
Rotatable bonds (strict)5count
Heavy atoms22count
Heteroatoms6count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area128.8596Ų
Valence electrons118count
Radical electrons0count
Bertz complexity674.571index
Balaban J1.8061index

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 Bendamustine Impurity 27

Qualification and safety assessment of Bendamustine Impurity 27

Explore toxicological qualification of Bendamustine Impurity 27 and ICH M7 mutagenic impurity assessment of Bendamustine Impurity 27 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Bendamustine Impurity 27 and acceptable intake and limit justification for Bendamustine Impurity 27. 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 Bendamustine Impurity 27

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