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Database / Pharmaceutical impurity

Pharmaceutical impurity

1-(2-Hydroxyethyl)piperazine

1-(2-Hydroxyethyl)piperazine is listed in the pharmaceutical impurity collection under CAS 103-76-4. Its represented structure has formula C6H14N2O and a calculated molecular weight of 130.19 g/mol.

2D chemical structure

H O N N H

Chemical identity

Catalog name
1-(2-Hydroxyethyl)piperazine
Common name
1-(2-Hydroxyethyl)piperazine
Chemical name
2-piperazin-1-ylethanol
CAS
103-76-4
SMILES
OCCN1CCNCC1
InChI
InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
InChIKey
WFCSWCVEJLETKA-UHFFFAOYSA-N
Associated API
Matrix - API Family Flupentixol Dihydrochloride; Dasatinib Monohydrate; Flupentixol Decanoate

Record ID: A934771d05ee0

Computed properties

C6H14N2O Molecular formula
130.191 g/molMolecular weight
130.1106 DaMonoisotopic exact mass
35.5 ŲTopological polar surface area
-1.1161 Calculated LogP (Wildman–Crippen)
36.3955 cm³/molMolar refractivity (Wildman–Crippen)
3 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 3 6 9 12 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 weight130.1913.21
Calculated LogP (Wildman–Crippen)-1.11616.99
Topological polar surface area35.517.03
Hydrogen-bond acceptors333.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H14N2Odimensionless
Molecular weight130.191g/mol
Monoisotopic exact mass130.1106Da
Topological polar surface area35.5Ų
Calculated LogP (Wildman–Crippen)-1.1161dimensionless
Molar refractivity (Wildman–Crippen)36.3955cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms9count
Heteroatoms3count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms1fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area55.6621Ų
Valence electrons54count
Radical electrons0count
Bertz complexity68.7032index
Balaban J2.0779index

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 1-(2-Hydroxyethyl)piperazine

Qualification and safety assessment of 1-(2-Hydroxyethyl)piperazine

Explore toxicological qualification of 1-(2-Hydroxyethyl)piperazine and ICH M7 mutagenic impurity assessment of 1-(2-Hydroxyethyl)piperazine for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 1-(2-Hydroxyethyl)piperazine and acceptable intake and limit justification for 1-(2-Hydroxyethyl)piperazine. 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 1-(2-Hydroxyethyl)piperazine

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