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103348-49-8 molecular structure
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(2S,3R,4E)-2-azidooctadec-4-ene-1,3-diol

ChemBase ID: 132363
Molecular Formular: C18H35N3O2
Molecular Mass: 325.4894
Monoisotopic Mass: 325.27292738
SMILES and InChIs

SMILES:
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N=[N+]=[N-])O
Canonical SMILES:
CCCCCCCCCCCCC/C=C/[C@H]([C@@H](N=[N+]=[N-])CO)O
InChI:
InChI=1S/C18H35N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)17(16-22)20-21-19/h14-15,17-18,22-23H,2-13,16H2,1H3/b15-14+/t17-,18+/m0/s1
InChIKey:
XAPVDQFHDYWVTA-KRWOKUGFSA-N

Cite this record

CBID:132363 http://www.chembase.cn/molecule-132363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4E)-2-azidooctadec-4-ene-1,3-diol
IUPAC Traditional name
(2S,3R,4E)-2-azidooctadec-4-ene-1,3-diol
Synonyms
D-Sphingosine azide
(2S,3R,4E)-2-Azido-4-octadecene-1,3-diol
(2S,3R,4E)-2-Azido-4-octadecene-1,3-diol
Azido-erythro-sphingosine
CAS Number
103348-49-8
MDL Number
MFCD00274378
PubChem SID
162226640
24890428
PubChem CID
6438967

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6438967 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.901384  H Acceptors
H Donor LogD (pH = 5.5) 5.3797607 
LogD (pH = 7.4) 5.3797603  Log P 5.4938064 
Molar Refractivity 96.527 cm3 Polarizability 37.133575 Å3
Polar Surface Area 69.89 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
DMF expand Show data source
DMSO expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
53-54°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A926500 external link
A derivative of Sphingosine, a selective inhibitor of protein kinase C activity and phorbol dibutyrate binding in vitro in human platelets; does not inhibit protein kinase A or myosin light chain kinase; inhibits calmodulin-dependent enzymes; natural isom

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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