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

• ChemBase ID: 312859
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: c1ccc2c(c1)[C@@H](CC2)NCC#C.O=S(=O)(C)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-;/m1./s1
• InChIKey: JDBJJCWRXSVHOQ-UTONKHPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid
• IUPAC Traditional name: methanesulfonic acid; rasagiline
• Synonyms: Rasagiline mesylate

Database IDs

• CAS Number: 161735-79-1

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

Pharmacology Properties

• Target: MAO

Product Information

• Salt Data: Mesylate