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Showing NP-Card for 5-Acetyl-2,4-dimethyloxazole (NP0049045)

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Record Information
Version2.0
Created at2022-03-17 21:06:15 UTC
Updated at2022-03-17 21:06:15 UTC
NP-MRD IDNP0049045
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Acetyl-2,4-dimethyloxazole
Description5-Acetyl-2,4-dimethyloxazole belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 5-Acetyl-2,4-dimethyloxazole is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 5-Acetyl-2,4-dimethyloxazole has been detected, but not quantified in, coffee and coffee products and potato. This could make 5-acetyl-2,4-dimethyloxazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049045 (5-Acetyl-2,4-dimethyloxazole)


  Mrv0541 05061310162D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for NP0049045 (5-Acetyl-2,4-dimethyloxazole)

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3D SDF for NP0049045 (5-Acetyl-2,4-dimethyloxazole)

  Mrv0541 05061310162D          

 10 10  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1=C(C)N=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3

> <INCHI_KEY>
YJWCNOMJKJYKLQ-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.1519

> <EXACT_MASS>
139.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.670176338906032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
-0.35277925733333326

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.360627471081152

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07197552850186884

> <JCHEM_POLAR_SURFACE_AREA>
43.1

> <JCHEM_REFRACTIVITY>
36.07990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(dimethyl-1,3-oxazol-5-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0049045 (5-Acetyl-2,4-dimethyloxazole)
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PDB for NP0049045 (5-Acetyl-2,4-dimethyloxazole)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7    8                                                  
CONECT    5    2    7    9                                                  
CONECT    6    3    8   10                                                  
CONECT    7    4    5   10                                                  
CONECT    8    4    6                                                       
CONECT    9    5                                                            
CONECT   10    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0049045 (5-Acetyl-2,4-dimethyloxazole)
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SMILES for NP0049045 (5-Acetyl-2,4-dimethyloxazole)
CC(=O)C1=C(C)N=C(C)O1
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INCHI for NP0049045 (5-Acetyl-2,4-dimethyloxazole)
InChI=1S/C7H9NO2/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
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Synonyms
ValueSource
1-(2,4-Dimethyl-5-oxazolyl)ethanone, 9ciHMDB
Chemical FormulaC7H9NO2
Average Mass139.1519 Da
Monoisotopic Mass139.06333 Da
IUPAC Name1-(dimethyl-1,3-oxazol-5-yl)ethan-1-one
Traditional Name1-(dimethyl-1,3-oxazol-5-yl)ethanone
CAS Registry Number23012-25-1
SMILES
CC(=O)C1=C(C)N=C(C)O1
InChI Identifier
InChI=1S/C7H9NO2/c1-4-7(5(2)9)10-6(3)8-4/h1-3H3
InChI KeyYJWCNOMJKJYKLQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Solanum tuberosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassOxazoles  
Direct Parent2,4,5-trisubstituted oxazoles  
Alternative Parents
Substituents
  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • 2,4,5-trisubstituted 1,3-oxazole
    • 

  • Heteroaromatic compound
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.83ALOGPS
logP-0.35ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)14.36ChemAxon
pKa (Strongest Basic)-0.072ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.08 m³·mol⁻¹ChemAxon
Polarizability14.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038174  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017413  
KNApSAcK IDNot Available
Chemspider ID281857  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound318418  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available