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API & reference standards

trans 2-Phenylcyclopropylamine Hydrochloride

trans 2-Phenylcyclopropylamine Hydrochloride is listed in the API and reference-standard collection under CAS 1986-47-6. Its represented structure has formula C9H12ClN and a calculated molecular weight of 169.66 g/mol.

2D chemical structure

H C l H 2 N ( S ) ( R )

Chemical identity

Catalog name
trans 2-Phenylcyclopropylamine Hydrochloride
Common name
trans 2-Phenylcyclopropylamine Hydrochloride
Chemical name
(1S,2R)-2-phenylcyclopropan-1-amine;hydrochloride
CAS
1986-47-6
SMILES
Cl.N[C@H]1C[C@@H]1c1ccccc1
InChI
InChI=1S/C9H11N.ClH/c10-9-6-8(9)7-4-2-1-3-5-7;/h1-5,8-9H,6,10H2;1H/t8-,9+;/m1./s1
InChIKey
ZPEFMSTTZXJOTM-RJUBDTSPSA-N
Associated API
Tranylcypromine

Record ID: A616fa16dfe70

Computed properties

C9H12ClN Molecular formula
169.655 g/molMolecular weight
169.0658 DaMonoisotopic exact mass
26.02 ŲTopological polar surface area
1.923 Calculated LogP (Wildman–Crippen)
49.0234 cm³/molMolar refractivity (Wildman–Crippen)
1 countHydrogen-bond acceptors
1 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.

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 Cl H N 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 weight169.65510.12
Calculated LogP (Wildman–Crippen)1.92341.11
Topological polar surface area26.029.84
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC9H12ClNdimensionless
Molecular weight169.655g/mol
Monoisotopic exact mass169.0658Da
Topological polar surface area26.02Ų
Calculated LogP (Wildman–Crippen)1.923dimensionless
Molar refractivity (Wildman–Crippen)49.0234cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms11count
Heteroatoms2count
Rings2count
Aromatic rings1count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.3333fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area73.0134Ų
Valence electrons60count
Radical electrons0count
Bertz complexity222.2642index
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 trans 2-Phenylcyclopropylamine Hydrochloride

PDE, HBEL and impurity assessment for trans 2-Phenylcyclopropylamine Hydrochloride

For a substance-specific assessment, request a PDE report for trans 2-Phenylcyclopropylamine Hydrochloride or explore HBEL derivation for trans 2-Phenylcyclopropylamine Hydrochloride. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of trans 2-Phenylcyclopropylamine Hydrochloride and qualification of impurities related to trans 2-Phenylcyclopropylamine Hydrochloride.

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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