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Showing NP-Card for 4-hydroxyisoxazol (NP0050284)

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Record Information
Version2.0
Created at2022-04-27 20:51:17 UTC
Updated at2022-04-27 20:51:18 UTC
NP-MRD IDNP0050284
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-hydroxyisoxazol
DescriptionIsoxazol-4-ol belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively. 4-hydroxyisoxazol is found in Triumfetta rhomboidea . Isoxazol-4-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050284 (4-hydroxyisoxazol)


  Mrv1533004171521212D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
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3D MOL for NP0050284 (4-hydroxyisoxazol)

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3D SDF for NP0050284 (4-hydroxyisoxazol)

  Mrv1533004171521212D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CON=C1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3NO2/c5-3-1-4-6-2-3/h1-2,5H

> <INCHI_KEY>
ABFBKQBATYREHU-UHFFFAOYSA-N

> <FORMULA>
C3H3NO2

> <MOLECULAR_WEIGHT>
85.062

> <EXACT_MASS>
85.016378341

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.928456011769659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-oxazol-4-ol

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.03422589400000001

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.42006610266425

> <JCHEM_PKA_STRONGEST_BASIC>
-1.793339002403346

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
19.4809

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-oxazol-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050284 (4-hydroxyisoxazol)
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PDB for NP0050284 (4-hydroxyisoxazol)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+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
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0050284 (4-hydroxyisoxazol)
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SMILES for NP0050284 (4-hydroxyisoxazol)
OC1=CON=C1
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INCHI for NP0050284 (4-hydroxyisoxazol)
InChI=1S/C3H3NO2/c5-3-1-4-6-2-3/h1-2,5H
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H3NO2
Average Mass85.0620 Da
Monoisotopic Mass85.01638 Da
IUPAC Name1,2-oxazol-4-ol
Traditional Name1,2-oxazol-4-ol
CAS Registry NumberNot Available
SMILES
OC1=CON=C1
InChI Identifier
InChI=1S/C3H3NO2/c5-3-1-4-6-2-3/h1-2,5H
InChI KeyABFBKQBATYREHU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Triumfetta rhomboideaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassIsoxazoles  
Direct ParentIsoxazoles  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Isoxazole
    • 

  • 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
logP-0.12ALOGPS
logP0.034ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)5.42ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.48 m³·mol⁻¹ChemAxon
Polarizability6.93 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13117012  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available