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Database / Pharmaceutical impurity

Pharmaceutical impurity

Tyramine

Tyramine is listed in the pharmaceutical impurity collection under CAS 51-67-2. Its represented structure has formula C8H11NO and a calculated molecular weight of 137.18 g/mol.

2D chemical structure

H 2 N O H

Chemical identity

Catalog name
Tyramine
Common name
Tyramine
Chemical name
4-(2-aminoethyl)phenol
CAS
51-67-2
SMILES
NCCc1ccc(O)cc1
InChI
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
InChIKey
DZGWFCGJZKJUFP-UHFFFAOYSA-N
Associated API
Matrix - API Family Bezafibrate; Ritodrine Hydrochloride

Record ID: A7bf40fac2052

Computed properties

C8H11NO Molecular formula
137.182 g/molMolecular weight
137.0841 DaMonoisotopic exact mass
46.25 ŲTopological polar surface area
0.8934 Calculated LogP (Wildman–Crippen)
40.8652 cm³/molMolar refractivity (Wildman–Crippen)
2 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 3 6 9 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 weight137.1824.05
Calculated LogP (Wildman–Crippen)0.893423.83
Topological polar surface area46.2527.58
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H11NOdimensionless
Molecular weight137.182g/mol
Monoisotopic exact mass137.0841Da
Topological polar surface area46.25Ų
Calculated LogP (Wildman–Crippen)0.8934dimensionless
Molar refractivity (Wildman–Crippen)40.8652cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)2count
Heavy atoms10count
Heteroatoms2count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.25fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area60.2954Ų
Valence electrons54count
Radical electrons0count
Bertz complexity192.9175index
Balaban J2.6938index

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 Tyramine

Qualification and safety assessment of Tyramine

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

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

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