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605-94-7 molecular structure
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2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione

ChemBase ID: 76910
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
O=C1C(=C(C(=O)C=C1C)OC)OC
Canonical SMILES:
COC1=C(OC)C(=O)C(=CC1=O)C
InChI:
InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3
InChIKey:
UIXPTCZPFCVOQF-UHFFFAOYSA-N

Cite this record

CBID:76910 http://www.chembase.cn/molecule-76910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
coenzyme Q0
Synonyms
2,3-Dimethoxy-5-methyl-1,4-benzoquinone
Coenzyme Q0
2,3-Dimethoxy-5-methyl-1,4-benzoquinone
2,3-Dimethoxy-5-methyl-p-benzoquinone
Coenzyme Q0
2,3-dimethoxy-5-methylcyclohexa-2,5-diene-1,4-dione
2,3-二甲氧基-5-甲基-1,4-苯醌
CAS Number
605-94-7
EC Number
210-100-8
MDL Number
MFCD00001595
Beilstein Number
1640422
PubChem SID
24894261
162041809
PubChem CID
69068

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.60800374  LogD (pH = 7.4) 0.60800374 
Log P 0.60800374  Molar Refractivity 48.8231 cm3
Polarizability 17.6851 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57-60°C expand Show data source
58-60 °C expand Show data source
58-60 °C(lit.) expand Show data source
59 - 60°C expand Show data source
Hydrophobicity(logP)
-0.149 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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
Purity
≥98.0% (HPLC) expand Show data source
95% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C9H10O4 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157778 external link
(Coenzyme Q0)
Sigma Aldrich - D9150 external link
包装
1, 5 g in glass bottle
Application
Coenzyme Q0 inhibits (via radical quenching) reactions of gamma-irradiation induced homolytic cleavage of O-glycoside bonds in polysaccharides. Coenzyme Q0 induces apoptosis and modulates the cell cycle in estrogen receptor negative breast cancer cells. It is toxic to other cells such as insulin producing cells.
Sigma Aldrich - 38775 external link
Other Notes
Coenzyme Q1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reaction with tributyl(3-methyl-2-butenyl)tin in the presence of BF3 etherate, followed by workup with FeCl3, provides a high-yield synthesis of ubiquinone-1: Org. Synth. Coll., 9, 741 (1998):
  • • The reaction is applicable to the synthesis of a variety of polyprenylated quinones.
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PATENTS

PATENTS

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INTERNET

INTERNET

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