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

• ChemBase ID: 177377
• Molecular Formular: C13H17NO3S
• Molecular Mass: 270.32194451
• Monoisotopic Mass: 270.10297892
• SMILES: c1cccc2c1CCC2N[13CH2][13C]#[13CH].CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.[13CH]#[13C][13CH2]NC1CCc2c1cccc2
• 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)/i1+1,2+1,9+1
• InChIKey: JDBJJCWRXSVHOQ-IZHPGBHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2,3-^1^3C₃)prop-2-yn-1-yl]-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid
• IUPAC Traditional name: N-[(1,2,3-^1^3C₃)prop-2-yn-1-yl]-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid
• Synonyms: 2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine-13C3 Mesylate; 2,3-Dihydro-N-2-Propynyl-1-indanamine-13C3 Mesylate; Agilect-13C3; Azilect-13C3 Mesylate; TVP-1012-13C3 Mesyalte; rac Rasagiline-13C3 Mesylate

Database IDs

• CAS Number: 1216757-55-9
• PubChem SID: 164233287
• PubChem CID: 46782860

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

PROPERTIES

Physical Property

• Solubility: DMSO; Metahnol
• Apperance: White to Off-White Solid
• Melting Point: 120-122°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - R126002

Labelled Rasagiline. A selective irreversible MAO-B inhibitor. Rasagiline is an Antiparkinsonian agent.

REFERENCES

• Rabey, J.M., et al.: Clin. Neuropharmacol., 23, 324 (2000)
• Glezer, S., et al.: Eur. J. Pharmacol., 472, 173 (2000)
• Youdim, M.B.H., et al.: Biochem. Pharmacol., 66, 1635 (2000)
• Chen, J.J., et al.: J. Clin. Pharmacol., 45, 878 (2000)