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Pharmaceutical impurity

Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-

Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5- is listed in the pharmaceutical impurity collection under CAS 144689-93-0. Its represented structure has formula C12H20N2O3 and a calculated molecular weight of 240.30 g/mol.

2D chemical structure

N O O O H H N

Chemical identity

Catalog name
Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-
Common name
Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-
Chemical name
Not available
CAS
144689-93-0
SMILES
CCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1
InChI
InChI=1S/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14)
InChIKey
KZBJJAFGNMRRHN-UHFFFAOYSA-N
Associated API
Olmesartan Medoxomil

Record ID: Ab84048bd99ec

Computed properties

C12H20N2O3 Molecular formula
240.303 g/molMolecular weight
240.1474 DaMonoisotopic exact mass
75.21 ŲTopological polar surface area
1.7663 Calculated LogP (Wildman–Crippen)
63.784 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
2 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 weight240.30327.66
Calculated LogP (Wildman–Crippen)1.766338.03
Topological polar surface area75.2154.32
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC12H20N2O3dimensionless
Molecular weight240.303g/mol
Monoisotopic exact mass240.1474Da
Topological polar surface area75.21Ų
Calculated LogP (Wildman–Crippen)1.7663dimensionless
Molar refractivity (Wildman–Crippen)63.784cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)5count
Heavy atoms17count
Heteroatoms5count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.6667fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area101.214Ų
Valence electrons96count
Radical electrons0count
Bertz complexity390.9453index
Balaban J3.1205index

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 Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-

Qualification and safety assessment of Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-

Explore toxicological qualification of Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5- and ICH M7 mutagenic impurity assessment of Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5- for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5- and acceptable intake and limit justification for Ethyl 4-(1-Hydroxy-1-methylethyl)-2-propyl-1H-imidazole-5-. 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.

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