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Showing NP-Card for 2-(5-methyl-1,3-oxazol-4-yl)ethanol (NP0154297)

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Record Information
Version2.0
Created at2022-09-02 11:05:14 UTC
Updated at2022-09-02 11:05:14 UTC
NP-MRD IDNP0154297
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(5-methyl-1,3-oxazol-4-yl)ethanol
DescriptionSCHEMBL6712382 belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 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. Based on a literature review very few articles have been published on SCHEMBL6712382.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0154297 (2-(5-methyl-1,3-oxazol-4-yl)ethanol)


  Mrv1652309022213052D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0154297 (2-(5-methyl-1,3-oxazol-4-yl)ethanol)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -1.4527    1.3898    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.0435    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2503   -0.9391    0.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -2.1319   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -1.9562   -0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -0.6683   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -0.0735   -0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    0.1247    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    0.6855    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    1.5195    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    1.7421    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    2.0211    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4033   -3.0789    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -0.7521   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    0.9424   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.7692    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.8753    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    1.3242   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  7 14  1  0
  7 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  4 13  1  0
M  END
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3D SDF for NP0154297 (2-(5-methyl-1,3-oxazol-4-yl)ethanol)


  Mrv1652309022213052D          

  9  9  0  0  0  0            999 V2000
    0.5678    1.9393    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
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCO)N=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c1-5-6(2-3-8)7-4-9-5/h4,8H,2-3H2,1H3

> <INCHI_KEY>
QFOLRXLMTRGIOM-UHFFFAOYSA-N

> <FORMULA>
C6H9NO2

> <MOLECULAR_WEIGHT>
127.143

> <EXACT_MASS>
127.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.122428102612464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(5-methyl-1,3-oxazol-4-yl)ethan-1-ol

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.3341666170000003

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.554546136477295

> <JCHEM_PKA_STRONGEST_BASIC>
1.0863744952089427

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
32.910199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methyl-1,3-oxazol-4-yl)ethanol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0154297 (2-(5-methyl-1,3-oxazol-4-yl)ethanol)

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PDB for NP0154297 (2-(5-methyl-1,3-oxazol-4-yl)ethanol)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.436   3.633   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0154297 (2-(5-methyl-1,3-oxazol-4-yl)ethanol)
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SMILES for NP0154297 (2-(5-methyl-1,3-oxazol-4-yl)ethanol)
CC1=C(CCO)N=CO1
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INCHI for NP0154297 (2-(5-methyl-1,3-oxazol-4-yl)ethanol)
InChI=1S/C6H9NO2/c1-5-6(2-3-8)7-4-9-5/h4,8H,2-3H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC6H9NO2
Average Mass127.1430 Da
Monoisotopic Mass127.06333 Da
IUPAC Name2-(5-methyl-1,3-oxazol-4-yl)ethan-1-ol
Traditional Name2-(5-methyl-1,3-oxazol-4-yl)ethanol
CAS Registry NumberNot Available
SMILES
CC1=C(CCO)N=CO1
InChI Identifier
InChI=1S/C6H9NO2/c1-5-6(2-3-8)7-4-9-5/h4,8H,2-3H2,1H3
InChI KeyQFOLRXLMTRGIOM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. 4,5-Disubstituted oxazoles are compounds containing an oxazole ring substituted at positions 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 Parent4,5-disubstituted oxazoles  
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-oxazole
    • 

  • Heteroaromatic compound
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • 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
logP0.3ALOGPS
logP-0.33ChemAxon
logS-0.56ALOGPS
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)1.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity32.91 m³·mol⁻¹ChemAxon
Polarizability13.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16033186  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22926318  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]