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

• ChemBase ID: 177379
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: c1cccc2c1CC[C@@H]2NCC#C.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.C#CCN[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
• InChIKey: JDBJJCWRXSVHOQ-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 202464-89-9
• PubChem SID: 164233289
• PubChem CID: 16666423

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 - R126005

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

REFERENCES

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