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Pharmaceutical impurity

Norepinephrine Impurity 5

Norepinephrine Impurity 5 is listed in the pharmaceutical impurity collection under CAS 3198-07-0. Its represented structure has formula C10H16ClNO3 and a calculated molecular weight of 233.69 g/mol.

2D chemical structure

N H 2 O H O H O H H C l

Chemical identity

Catalog name
Norepinephrine Impurity 5
Common name
Norepinephrine Impurity 5
Chemical name
4-(2-amino-1-hydroxybutyl)benzene-1,2-diol;hydrochloride
CAS
3198-07-0
SMILES
CCC(N)C(O)c1ccc(O)c(O)c1.Cl
InChI
InChI=1S/C10H15NO3.ClH/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6;/h3-5,7,10,12-14H,2,11H2,1H3;1H
InChIKey
NZDMRJGAFPUTMZ-UHFFFAOYSA-N
Associated API
Norepinephrine

Record ID: Ae9ab8bbfa9f8

Computed properties

C10H16ClNO3 Molecular formula
233.695 g/molMolecular weight
233.0819 DaMonoisotopic exact mass
86.71 ŲTopological polar surface area
1.2903 Calculated LogP (Wildman–Crippen)
60.2458 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 2 disconnected components. Calculations retain all represented components. 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 Cl 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 weight233.69525.98
Calculated LogP (Wildman–Crippen)1.290329.97
Topological polar surface area86.7163.03
Hydrogen-bond acceptors450.68
Hydrogen-bond donors489.70
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC10H16ClNO3dimensionless
Molecular weight233.695g/mol
Monoisotopic exact mass233.0819Da
Topological polar surface area86.71Ų
Calculated LogP (Wildman–Crippen)1.2903dimensionless
Molar refractivity (Wildman–Crippen)60.2458cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors4count
Rotatable bonds (strict)3count
Heavy atoms15count
Heteroatoms5count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area94.7669Ų
Valence electrons86count
Radical electrons0count
Bertz complexity319.5359index
Balaban J0index

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 Norepinephrine Impurity 5

Qualification and safety assessment of Norepinephrine Impurity 5

Explore toxicological qualification of Norepinephrine Impurity 5 and ICH M7 mutagenic impurity assessment of Norepinephrine Impurity 5 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Norepinephrine Impurity 5 and acceptable intake and limit justification for Norepinephrine Impurity 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.

Discuss an assessment for Norepinephrine Impurity 5

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