N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine hydrochloride

• ChemBase ID: 258593
• Molecular Formular: C12H14ClN
• Molecular Mass: 207.69926
• Monoisotopic Mass: 207.08147713
• SMILES: C(#C)CNC1c2c(CC1)cccc2.Cl
• Canonical SMILES: C#CCNC1CCc2c1cccc2.Cl
• InChI: InChI=1S/C12H13N.ClH/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;/h1,3-6,12-13H,7-9H2;1H
• InChIKey: SROCRRNUGWYRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine hydrochloride
• IUPAC Traditional name: rasagiline hydrochloride
• Synonyms: N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11808535
• PubChem SID: 164314503
• PubChem CID: 22292062

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

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.524

Product Information

• Purity: 95%