Pharmaceutical impurity

Metaraminol Impurity 18

Metaraminol Impurity 18 is listed in the pharmaceutical impurity collection under CAS 61-59-6. Its represented structure has formula C9H13NO2 and a calculated molecular weight of 167.21 g/mol.

2D chemical structure

Chemical identity

Catalog name: Metaraminol Impurity 18
Common name: Metaraminol Impurity 18
Chemical name: 3-[(1S,2R)-2-amino-1-hydroxypropyl]phenol
CAS: 61-59-6
SMILES: C[C@@H](N)[C@@H](O)c1cccc(O)c1
InChI: InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m1/s1
InChIKey: WXFIGDLSSYIKKV-HZGVNTEJSA-N
Associated API: Metaraminol

Record ID: Ab81f45735e20

Computed properties

C9H13NO2 Molecular formula

167.208 g/molMolecular weight

167.0946 DaMonoisotopic exact mass

66.48 Å²Topological polar surface area

0.7728 Calculated LogP (Wildman–Crippen)

46.716 cm³/molMolar refractivity (Wildman–Crippen)

3 countHydrogen-bond acceptors

3 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	167.208	9.55
Calculated LogP (Wildman–Crippen)	0.7728	22.10
Topological polar surface area	66.48	46.78
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	3	81.39
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C9H13NO2	dimensionless
Molecular weight	167.208	g/mol
Monoisotopic exact mass	167.0946	Da
Topological polar surface area	66.48	Å²
Calculated LogP (Wildman–Crippen)	0.7728	dimensionless
Molar refractivity (Wildman–Crippen)	46.716	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	3	count
Rotatable bonds (strict)	2	count
Heavy atoms	12	count
Heteroatoms	3	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.3333	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	2	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	71.4546	Å²
Valence electrons	66	count
Radical electrons	0	count
Bertz complexity	260.4604	index
Balaban J	2.8768	index

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 Metaraminol Impurity 18

Qualification and safety assessment of Metaraminol Impurity 18

Explore toxicological qualification of Metaraminol Impurity 18 and ICH M7 mutagenic impurity assessment of Metaraminol Impurity 18 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Metaraminol Impurity 18 and acceptable intake and limit justification for Metaraminol Impurity 18. 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.

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