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162254291 molecular structure
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(2S,3R,4E)-2-aminohept-4-ene-1,3-diol

ChemBase ID: 160156
Molecular Formular: C7H15NO2
Molecular Mass: 145.1995
Monoisotopic Mass: 145.11027873
SMILES and InChIs

SMILES:
C(/C=C/[C@H]([C@H](CO)N)O)C
Canonical SMILES:
CC/C=C/[C@H]([C@H](CO)N)O
InChI:
InChI=1S/C7H15NO2/c1-2-3-4-7(10)6(8)5-9/h3-4,6-7,9-10H,2,5,8H2,1H3/b4-3+/t6-,7+/m0/s1
InChIKey:
WUIYKBICWJLDFV-HKFDCFJWSA-N

Cite this record

CBID:160156 http://www.chembase.cn/molecule-160156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4E)-2-aminohept-4-ene-1,3-diol
IUPAC Traditional name
(2S,3R,4E)-2-aminohept-4-ene-1,3-diol
Synonyms
(2S,3R,4E)-2-Amino-4-hepten-1,3-diol
PubChem SID
162254291
PubChem CID
58196099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A609950 external link Add to cart
PubChem 58196099 external link
Data Source Data ID Price
TRC
A609950 external link Add to cart Please log in.
Data Source Data ID
PubChem 58196099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.116235  H Acceptors
H Donor LogD (pH = 5.5) -3.2780788 
LogD (pH = 7.4) -2.137757  Log P -0.32367527 
Molar Refractivity 41.281 cm3 Polarizability 16.147842 Å3
Polar Surface Area 66.48 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
Methanol expand Show data source
Apperance
Yellow Semi-Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A609950 external link
An intermediate for immunological adjuvant compounds.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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