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Pharmaceutical impurity

Montelukast EP Impurity H

Montelukast EP Impurity H is listed in the pharmaceutical impurity collection under CAS 851755-56-1. Its represented structure has formula C34H32ClNO4S and a calculated molecular weight of 586.15 g/mol.

2D chemical structure

O O S O O H C l N ( R ) ( E )

Chemical identity

Catalog name
Montelukast EP Impurity H
Common name
Montelukast EP Impurity H
Chemical name
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methoxycarbonylphenyl)propyl]sulfanylmethyl]cyclopropyl]acetic acid
CAS
851755-56-1
SMILES
COC(=O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChI
InChI=1S/C34H32ClNO4S/c1-40-33(39)29-8-3-2-6-24(29)12-16-31(41-22-34(17-18-34)21-32(37)38)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(35)20-30(25)36-28/h2-11,13-15,19-20,31H,12,16-18,21-22H2,1H3,(H,37,38)/b14-9+/t31-/m1/s1
InChIKey
FVMXWBDOMBDOJN-JLBZDQGGSA-N
Associated API
Montelukast

Record ID: A5b21ffdf3f9d

Computed properties

C34H32ClNO4S Molecular formula
586.153 g/molMolecular weight
585.1741 DaMonoisotopic exact mass
76.49 ŲTopological polar surface area
8.5072 Calculated LogP (Wildman–Crippen)
167.3443 cm³/molMolar refractivity (Wildman–Crippen)
5 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 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O S 0 8 16 24 32 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 weight586.15391.21
Calculated LogP (Wildman–Crippen)8.507298.63
Topological polar surface area76.4955.49
Hydrogen-bond acceptors565.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)1293.56

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC34H32ClNO4Sdimensionless
Molecular weight586.153g/mol
Monoisotopic exact mass585.1741Da
Topological polar surface area76.49Ų
Calculated LogP (Wildman–Crippen)8.5072dimensionless
Molar refractivity (Wildman–Crippen)167.3443cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors1count
Rotatable bonds (strict)12count
Heavy atoms41count
Heteroatoms7count
Rings5count
Aromatic rings4count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles3count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.2647fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area249.1529Ų
Valence electrons210count
Radical electrons0count
Bertz complexity1,596.9719index
Balaban J1.3665index

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 Montelukast EP Impurity H

Qualification and safety assessment of Montelukast EP Impurity H

Explore toxicological qualification of Montelukast EP Impurity H and ICH M7 mutagenic impurity assessment of Montelukast EP Impurity H for evaluation of this impurity in its pharmaceutical context.

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

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