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Showing NP-Card for 4-(aminomethyl)-1,2-oxazol-3-ol (NP0264119)

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Record Information
Version1.0
Created at2022-09-08 07:32:30 UTC
Updated at2022-09-08 07:32:30 UTC
NP-MRD IDNP0264119
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(aminomethyl)-1,2-oxazol-3-ol
Description4-(Aminomethyl)-1,2-oxazol-3-ol belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. 4-(aminomethyl)-1,2-oxazol-3-ol is found in Amanita muscaria. 4-(Aminomethyl)-1,2-oxazol-3-ol is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0264119 (4-(aminomethyl)-1,2-oxazol-3-ol)


  Mrv1533004171517052D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 N   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
    0.5678    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
   -0.8843    0.8843    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for NP0264119 (4-(aminomethyl)-1,2-oxazol-3-ol)

     RDKit          3D

 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.1038   -0.4350    0.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    0.0321   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -0.2106   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -1.3257   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -1.1153    0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538    0.1832    0.5183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    0.8290    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    2.1670    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    0.3335    1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.2452    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    1.0779   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -0.5877   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -2.4021   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635    2.6990   -0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  8 14  1  0
M  END
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3D SDF for NP0264119 (4-(aminomethyl)-1,2-oxazol-3-ol)


  Mrv1533004171517052D          

  8  8  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 N   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
    0.5678    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
   -0.8843    0.8843    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC1=CON=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c5-1-3-2-8-6-4(3)7/h2H,1,5H2,(H,6,7)

> <INCHI_KEY>
PNKXWZNWVHRIPS-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.104

> <EXACT_MASS>
114.042927441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.25967795450726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)-1,2-oxazol-3-ol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-0.9407132732447286

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.965379278684325

> <JCHEM_PKA_STRONGEST_BASIC>
9.014900457331517

> <JCHEM_POLAR_SURFACE_AREA>
72.28

> <JCHEM_REFRACTIVITY>
28.267799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(aminomethyl)-1,2-oxazol-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0264119 (4-(aminomethyl)-1,2-oxazol-3-ol)

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PDB for NP0264119 (4-(aminomethyl)-1,2-oxazol-3-ol)
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  N   UNK     0      -0.274   4.390   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   2.080   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  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0264119 (4-(aminomethyl)-1,2-oxazol-3-ol)
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SMILES for NP0264119 (4-(aminomethyl)-1,2-oxazol-3-ol)
NCC1=CON=C1O
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INCHI for NP0264119 (4-(aminomethyl)-1,2-oxazol-3-ol)
InChI=1S/C4H6N2O2/c5-1-3-2-8-6-4(3)7/h2H,1,5H2,(H,6,7)
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H6N2O2
Average Mass114.1040 Da
Monoisotopic Mass114.04293 Da
IUPAC Name4-(aminomethyl)-1,2-oxazol-3-ol
Traditional Name4-(aminomethyl)-1,2-oxazol-3-ol
CAS Registry NumberNot Available
SMILES
NCC1=CON=C1O
InChI Identifier
InChI=1S/C4H6N2O2/c5-1-3-2-8-6-4(3)7/h2H,1,5H2,(H,6,7)
InChI KeyPNKXWZNWVHRIPS-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 Origin
Species NameSourceReference
Amanita muscariaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentAralkylamines  
Alternative Parents
Substituents
  • Aralkylamine
    • 

  • Heteroaromatic compound
    • 

  • Isoxazole
    • 

  • Azole
    • 

  • Lactam
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Primary aliphatic amine
    • 

  • 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-0.97ALOGPS
logP-0.94ChemAxon
logS-0.28ALOGPS
pKa (Strongest Acidic)4.97ChemAxon
pKa (Strongest Basic)9.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.28 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.27 m³·mol⁻¹ChemAxon
Polarizability10.26 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 Compound17842280  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]