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1217813-19-8 molecular structure
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1-[(1R)-3-azido-1-phenylpropoxy]-2-methylbenzene

ChemBase ID: 161075
Molecular Formular: C16H17N3O
Molecular Mass: 267.32568
Monoisotopic Mass: 267.13716218
SMILES and InChIs

SMILES:
c1cccc(c1)[C@@H](CCN=[N+]=[N-])Oc1ccccc1C
Canonical SMILES:
[N-]=[N+]=NCC[C@H](c1ccccc1)Oc1ccccc1C
InChI:
InChI=1S/C16H17N3O/c1-13-7-5-6-10-15(13)20-16(11-12-18-19-17)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m1/s1
InChIKey:
SPJNLNFZPWFKNL-MRXNPFEDSA-N

Cite this record

CBID:161075 http://www.chembase.cn/molecule-161075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1R)-3-azido-1-phenylpropoxy]-2-methylbenzene
IUPAC Traditional name
1-[(1R)-3-azido-1-phenylpropoxy]-2-methylbenzene
Synonyms
1-[(1R)-3-Azido-1-phenylpropoxy]-2-methylbenzene
(R)-3-Azido-1-phenyl-1-(2-methylphenoxy)propane
CAS Number
1217813-19-8
PubChem SID
162255210
PubChem CID
29972489

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A923000 external link Add to cart
PubChem 29972489 external link
Data Source Data ID Price
TRC
A923000 external link Add to cart Please log in.
Data Source Data ID
PubChem 29972489 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1893926  LogD (pH = 7.4) 4.1893926 
Log P 4.303438  Molar Refractivity 79.2954 cm3
Polarizability 30.143568 Å3 Polar Surface Area 38.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light-Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A923000 external link
An intermediate of Desmethyl atomoxetine.

REFERENCES

REFERENCES

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  • • Hwamg, et al.: Neurosci. Lett., 265, 151 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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