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1216800-93-9 molecular structure
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[1-(4-azidophenyl)propan-2-yl](methyl)(prop-2-yn-1-yl)amine

ChemBase ID: 161010
Molecular Formular: C13H16N4
Molecular Mass: 228.29294
Monoisotopic Mass: 228.13749653
SMILES and InChIs

SMILES:
c1c(ccc(c1)CC(N(CC#C)C)C)N=[N+]=[N-]
Canonical SMILES:
CC(N(CC#C)C)Cc1ccc(cc1)N=[N+]=[N-]
InChI:
InChI=1S/C13H16N4/c1-4-9-17(3)11(2)10-12-5-7-13(8-6-12)15-16-14/h1,5-8,11H,9-10H2,2-3H3
InChIKey:
SADKAPHQXBJOKD-UHFFFAOYSA-N

Cite this record

CBID:161010 http://www.chembase.cn/molecule-161010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(4-azidophenyl)propan-2-yl](methyl)(prop-2-yn-1-yl)amine
IUPAC Traditional name
[1-(4-azidophenyl)propan-2-yl](methyl)prop-2-yn-1-ylamine
Synonyms
4-Azido Selegiline
4-Azido-N,α-dimethyl-N-2-propyn-ylbenzeneethanamine
rac 4-Azido Deprenyl
CAS Number
1216800-93-9
PubChem SID
162255145
PubChem CID
46780528

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A827250 external link Add to cart
PubChem 46780528 external link
Data Source Data ID Price
TRC
A827250 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.21112232  LogD (pH = 7.4) 1.9455259 
Log P 3.2683315  Molar Refractivity 71.6423 cm3
Polarizability 25.800653 Å3 Polar Surface Area 32.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A827250 external link
A photoaffinity analogue of Deprenyl.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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