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87102-64-5 molecular structure
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1-azido-3-(naphthalen-1-yloxy)propan-2-ol

ChemBase ID: 161068
Molecular Formular: C13H13N3O2
Molecular Mass: 243.26122
Monoisotopic Mass: 243.10077667
SMILES and InChIs

SMILES:
N(=[N+]=[N-])CC(COc1cccc2ccccc12)O
Canonical SMILES:
[N-]=[N+]=NCC(COc1cccc2c1cccc2)O
InChI:
InChI=1S/C13H13N3O2/c14-16-15-8-11(17)9-18-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17H,8-9H2
InChIKey:
GSSYVTMHROMKAE-UHFFFAOYSA-N

Cite this record

CBID:161068 http://www.chembase.cn/molecule-161068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-azido-3-(naphthalen-1-yloxy)propan-2-ol
IUPAC Traditional name
1-azido-3-(naphthalen-1-yloxy)propan-2-ol
Synonyms
(+/-)-1-Azido-3-(1-naphthalenyloxy)-2-propanol
rac-1-Azido-3-(1-naphthalenyloxy)-2-propanol
CAS Number
87102-64-5
PubChem SID
162255203
PubChem CID
10728923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A919900 external link Add to cart
PubChem 10728923 external link
Data Source Data ID Price
TRC
A919900 external link Add to cart Please log in.
Data Source Data ID
PubChem 10728923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.875148  H Acceptors
H Donor LogD (pH = 5.5) 2.1909132 
LogD (pH = 7.4) 2.190913  Log P 2.3049588 
Molar Refractivity 67.5187 cm3 Polarizability 26.906345 Å3
Polar Surface Area 58.89 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
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A919900 external link
Intermediate in the preparation of Propranolol.

REFERENCES

REFERENCES

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  • • Oatis, J., et al.: J. Med. Chem., 26, 1687 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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