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1004-36-0,MFCD00006579
Catalog No.:AA0001U8
1004-36-0 | gamma-2,6-Dimethylpyrone
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25g
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  • Technical Information
  • Properties
  • Literature
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  • Q & A
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0001U8
Chemical Name:
gamma-2,6-Dimethylpyrone
CAS Number:
1004-36-0
Molecular Formula:
C7H8O2
Molecular Weight:
124.1372
MDL Number:
MFCD00006579
IUPAC Name:
2,6-dimethylpyran-4-one
InChI:
InChI=1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3
InChI Key:
VSYFZULSKMFUJJ-UHFFFAOYSA-N
SMILES:
Cc1oc(C)cc(=O)c1
EC Number:
213-719-1
UNII:
V2D262MF0L
Properties
Computed Properties
 
Complexity:
179  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
124.052g/mol
Formal Charge:
0
Heavy Atom Count:
9  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
124.139g/mol
Monoisotopic Mass:
124.052g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1  

Synonyms
 
2,6-Dimethyl-4H-pyran-4-one 
1004-36-0 
2,6-Dimethyl-pyran-4-one 
2,6-Dimethyl-.gamma.-pyrone 
CCRIS 3601 
NSC-8735 
EINECS 213-719-1 
MFCD00006579 
NSC 48105 
BRN 0107418 
AI3-05951 
CHEMBL223295 
2,6-Dimethyl-4-pyrone 
V2D262MF0L 
VSYFZULSKMFUJJ-UHFFFAOYSA-N 
2,6-Dimethyl-gamma-pyrone, 99% 
4H-Pyran-4-one,6-dimethyl- 
WLN: T6O DVJ B1 F1 
PubChem18806 
ACMC-1BQNO 
2,6-Dimethyl-g-pyrone 
2,6-dimethyl 4-pyrone 
SCHEMBL9586 
2,6-Dimethyl-gamma-pyrone 
.gamma.-2,6-Dimethylpyrone 
5-17-09-00410 (Beilstein Handbook Reference) 
2,6-Dimethyl-4H-pyran-4one 
AC1L22N5 
Jsp000116 
DTXSID6074415 
2,6-dimethyl-4H-pyran-4o-one 
CTK3J8133 
NSC8735 
ZINC163377 
2,6-Dimethyl-4-pyranone 
NSC48105 
ANW-41989 
BDBM50195868 
NSC-48105 
SBB056217 
STK328106 
AKOS000120477 
CD-1064 
MCULE-5402949310 
AC-24427 
4H-PYRAN-4-ONE, 2,6-DIMETHYL- 
AJ-16027 
AN-48262 
DS-11861 
SC-48098 
ZB007982 
LS-127442 
RT-004252 
AM20070646 
D0794 
FT-0610694 
2,6-dimethylpyran-4-one 
ST24038865 
ST45022208 
Z6274 
A22622 
K-0173 
W-108963 
I14-17291 
F1244-0115 
InChI=1/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H 
2,6-Dimethyl-?-pyrone 
gamma-2,6-Dimethylpyrone 
C7H8O2 
C7-H8-O2 
CID13862 
ACN-041574 
NSC 8735 
UNII-V2D262MF0L 
Literature

Title: In silico identification and biochemical characterization of novel inhibitors of NQO1.

Journal: Bioorganic & medicinal chemistry letters 20061215

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