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80809-81-0 molecular structure
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2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

ChemBase ID: 105205
Molecular Formular: C21H26O3
Molecular Mass: 326.42934
Monoisotopic Mass: 326.18819469
SMILES and InChIs

SMILES:
CC1=C(C)C(=O)C(=C(C)C1=O)CCCCC#CCCCC#CCO
Canonical SMILES:
OCC#CCCCC#CCCCCC1=C(C)C(=O)C(=C(C1=O)C)C
InChI:
InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3
InChIKey:
WDEABJKSGGRCQA-UHFFFAOYSA-N

Cite this record

CBID:105205 http://www.chembase.cn/molecule-105205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(12-hydroxydodeca-5,10-diyn-1-yl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
docebenone
Synonyms
AA-861
2-(12-Hydroxydodeca-5,10-divinyl)-3,5,6-trimethyl-1,4-benzoquinone
2-(12-Hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-p-benzoquinone
AA-861
CAS Number
80809-81-0
MDL Number
MFCD00210243
PubChem SID
24278214
162092139
PubChem CID
1967

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1967 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.552656  H Acceptors
H Donor LogD (pH = 5.5) 5.3852134 
LogD (pH = 7.4) 5.385213  Log P 5.3852134 
Molar Refractivity 99.5657 cm3 Polarizability 36.764736 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
ethanol: soluble expand Show data source
Melting Point
56-59°C expand Show data source
Storage Condition
2-8°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... ALOX5(240)rat ... Alox5(25290) expand Show data source
Purity
≥98% (HPLC) expand Show data source
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02159061 external link
Purity: 95%
Orally active, specific and potent inhibitor of 5-lipoxygenase.
Sigma Aldrich - A3711 external link
Biochem/physiol Actions
5-Lipoxygenase inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yoshimoto, T., et al., Biochem. Biophys. Acta , 713 : 470, (1982).
  • • Ashida, Y., et al., Prostaglandins , 26 : 955, (1983).
  • • Ancill, R.J., et al., J. Int. Med. Res. , 18 : 75, (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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