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Showing NP-Card for 2-Ethyl-5-methyloxazole (NP0048907)

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Record Information
Version2.0
Created at2022-03-17 21:04:04 UTC
Updated at2022-03-17 21:04:04 UTC
NP-MRD IDNP0048907
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Ethyl-5-methyloxazole
Description2-Ethyl-5-methyloxazole belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. 2,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 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. 2-Ethyl-5-methyloxazole is a moderately basic compound (based on its pKa). Outside of the human body, 2-Ethyl-5-methyloxazole has been detected, but not quantified in, coffee and coffee products. This could make 2-ethyl-5-methyloxazole a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048907 (2-Ethyl-5-methyloxazole)


  Mrv0541 05061310032D          

  8  8  0  0  0  0            999 V2000
    0.0059   -1.5764    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
   -0.3297   -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    1.1143    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
    0.9803   -0.1553    0.0000 N   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
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for NP0048907 (2-Ethyl-5-methyloxazole)

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3D SDF for NP0048907 (2-Ethyl-5-methyloxazole)

  Mrv0541 05061310032D          

  8  8  0  0  0  0            999 V2000
    0.0059   -1.5764    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
   -0.3297   -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    1.1143    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
    0.9803   -0.1553    0.0000 N   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
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=NC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3

> <INCHI_KEY>
ADIDFXCLFPHHLE-UHFFFAOYSA-N

> <FORMULA>
C6H9NO

> <MOLECULAR_WEIGHT>
111.1418

> <EXACT_MASS>
111.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.504618488568221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-5-methyl-1,3-oxazole

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.9382991013333335

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9850722250111654

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
30.9847

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-5-methyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048907 (2-Ethyl-5-methyloxazole)
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PDB for NP0048907 (2-Ethyl-5-methyloxazole)
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       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   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   2.080   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  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    8                                                  
CONECT    6    3    7    8                                                  
CONECT    7    4    6                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0048907 (2-Ethyl-5-methyloxazole)
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SMILES for NP0048907 (2-Ethyl-5-methyloxazole)
CCC1=NC=C(C)O1
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INCHI for NP0048907 (2-Ethyl-5-methyloxazole)
InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3
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SynonymsNot Available
Chemical FormulaC6H9NO
Average Mass111.1418 Da
Monoisotopic Mass111.06841 Da
IUPAC Name2-ethyl-5-methyl-1,3-oxazole
Traditional Name2-ethyl-5-methyl-1,3-oxazole
CAS Registry Number42463-54-7
SMILES
CCC1=NC=C(C)O1
InChI Identifier
InChI=1S/C6H9NO/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3
InChI KeyADIDFXCLFPHHLE-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...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. 2,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2 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 Parent2,5-disubstituted oxazoles  
Alternative Parents
Substituents
  • 2,5-disubstituted 1,3-oxazole
    • 

  • Heteroaromatic compound
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • 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
logP1.47ALOGPS
logP0.94ChemAxon
logS-0.87ALOGPS
pKa (Strongest Basic)1.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.98 m³·mol⁻¹ChemAxon
Polarizability12.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0037858  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017011  
KNApSAcK IDNot Available
Chemspider ID460510  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528403  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available