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14611-52-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:105137 http://www.chembase.cn/molecule-105137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
14611-52-0
MDL Number
MFCD00055150
PubChem SID
162092088
PubChem CID
92913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.15821154  LogD (pH = 7.4) 1.5548966 
Log P 2.847962  Molar Refractivity 61.3547 cm3
Polarizability 23.641752 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141-142°C expand Show data source
Hydrophobicity(logP)
3.024 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
DA0292500 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158903 external link
Hydrochloride
Purity: 98%
MAO-B inhibitor. Therapeutic agent for Parkinson's Disease.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tetrud, J.W. and Langston, J.W., Science , 245 : 519 (1989).
  • • Lewin, R., Science , 230 : 527 (1985).
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PATENTS

PATENTS

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INTERNET

INTERNET

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