(1S)-2,3-dihydro(1,2,2-2H3)-1H-inden-1-amine

• ChemBase ID: 160209
• Molecular Formular: C9H11N
• Molecular Mass: 133.19034
• Monoisotopic Mass: 133.08914936
• SMILES: c1ccc2c(c1)CC[C@@H]2N
• Canonical SMILES: N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m0/s1
• InChIKey: XJEVHMGJSYVQBQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,3-dihydro(1,2,2-^2H₃)-1H-inden-1-amine
• IUPAC Traditional name: (1S)-(1,2,2-^2H₃)-3H-inden-1-amine
• Synonyms: (1S)-2,3-Dihydro-1H-inden-1-amine-d3; (S)-(+)-1-Indanamine-d3; (S)-1-Aminoindan-d3; (S)-1-Indanylamine-d3; (S)-2,3-Dihydro-1-Indenamine-d3; (S)-2,3-Dihydro-1H-inden-1-amine-d3; S-(+)-1-Aminoindane-d3; [(1S)-2,3-Dihydro-1H-inden-1-yl]amine-d3; (S)-1-Aminoindane-d3

Database IDs

• PubChem SID: 162254344
• PubChem CID: 71313282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3644532
• LogD (pH = 7.4): -0.62883526
• Log P: 1.6432385
• Molar Refractivity: 42.1122 cm^3
• Polarizability: 16.615744 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A611718

The labelled analogue of (S)-1-Aminoindane, the S-enantiomer of 1-Aminoindane; the metabolite of the monoamine oxidase-B inhibitor Rasagiline (R126000).

REFERENCES

• Glezer, S. et al.: Eur. J. Pharmacol., 472, 173 (2003)