(1S)-N-[(1,2,3-13C3)prop-2-yn-1-yl]-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid

• ChemBase ID: 177380
• Molecular Formular: C13H17NO3S
• Molecular Mass: 270.32194451
• Monoisotopic Mass: 270.10297892
• SMILES: c1cccc2c1CC[C@@H]2N[13CH2][13C]#[13CH].CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.[13CH]#[13C][13CH2]N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C12H13N.CH4O3S/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4)/t12-;/m0./s1/i1+1,2+1,9+1
• InChIKey: JDBJJCWRXSVHOQ-AJPOOADWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-N-[(1,2,3-^1^3C₃)prop-2-yn-1-yl]-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid
• IUPAC Traditional name: (1S)-N-[(1,2,3-^1^3C₃)prop-2-yn-1-yl]-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid
• Synonyms: (1S)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine-13C3 Mesylate; (S)-2,3-Dihydro-N-2-propynyl-1H-inden-1-amine-13C3 Mesylate; TVP 1022 Mesylate-13C3; (S)-Rasagiline-13C3 Mesylate

Database IDs

• PubChem SID: 164233290
• PubChem CID: 71751985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6091183
• LogD (pH = 7.4): 0.9995979
• Log P: 2.303902
• Molar Refractivity: 54.467 cm^3
• Polarizability: 21.04538 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R126007

The labelled analogue of the inactive S-enatiomer of Rasagiline (R126000), a selective irreversible MAO-B inhibitor.

REFERENCES

• Huang, W. et al.: Eur. J. Pharmacol., 366, 127 (1999)