methyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 105137
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: Cl.CC(Cc1ccccc1)N(C)CC#C
• Canonical SMILES: CC(N(CC#C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H
• InChIKey: IYETZZCWLLUHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: selegiline hydrochloride
• Synonyms: 1-Deprenil Hydrochloride; (-)-Phenylisopropylmethylpropynylamine; R-(-)-DEPRENYL HYDROCHLORIDE; methyl(1-phenylpropan-2-yl)prop-2-yn-1-ylamine hydrochloride

Database IDs

• CAS Number: 14611-52-0
• MDL Number: MFCD00055150
• PubChem SID: 162092088
• PubChem CID: 92913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.15821154
• LogD (pH = 7.4): 1.5548966
• Log P: 2.847962
• Molar Refractivity: 61.3547 cm^3
• Polarizability: 23.641752 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-142°C
• Hydrophobicity(logP): 3.024

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DA0292500

Product Information

• Purity: 95%; 98%

DETAILS

MP Biomedicals - 02158903

Hydrochloride
Purity: 98%
MAO-B inhibitor. Therapeutic agent for Parkinson's Disease.

REFERENCES

• Tetrud, J.W. and Langston, J.W., Science , 245 : 519 (1989).
• Lewin, R., Science , 230 : 527 (1985).