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Showing NP-Card for 2-(3h-imidazol-4-yl)ethanol (NP0191447)

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Record Information
Version1.0
Created at2022-09-04 08:24:34 UTC
Updated at2022-09-04 08:24:34 UTC
NP-MRD IDNP0191447
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(3h-imidazol-4-yl)ethanol
Description872-82-2, Also known as IMET or histaminol, belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. 2-(3h-imidazol-4-yl)ethanol is found in Coprinopsis atramentaria. 872-82-2 Is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0191447 (2-(3h-imidazol-4-yl)ethanol)


  Mrv1533004231518182D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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
    0.5678    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 N   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
   -0.0997    0.6294    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
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3D MOL for NP0191447 (2-(3h-imidazol-4-yl)ethanol)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.9006    0.8479    1.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661   -0.4265    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.4512   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -0.1291   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.0605   -1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    0.2647   -0.4550 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.3974    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    0.1539    0.9115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396    1.5382    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -0.6802    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -1.1510    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -1.4336   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    0.3070   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661   -0.2268   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    0.3960   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.6538    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for NP0191447 (2-(3h-imidazol-4-yl)ethanol)


  Mrv1533004231518182D          

  8  8  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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
    0.5678    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 N   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
   -0.0997    0.6294    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)

> <INCHI_KEY>
HEEACTTWORLLPM-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O

> <MOLECULAR_WEIGHT>
112.132

> <EXACT_MASS>
112.063662886

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.618471990102268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1H-imidazol-4-yl)ethan-1-ol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.5940893476666668

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.746425072493256

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.29881817808068

> <JCHEM_PKA_STRONGEST_BASIC>
6.67115214973192

> <JCHEM_POLAR_SURFACE_AREA>
48.91

> <JCHEM_REFRACTIVITY>
30.0059

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1H-imidazol-4-yl)ethanol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0191447 (2-(3h-imidazol-4-yl)ethanol)

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PDB for NP0191447 (2-(3h-imidazol-4-yl)ethanol)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0      -0.274   5.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0191447 (2-(3h-imidazol-4-yl)ethanol)
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SMILES for NP0191447 (2-(3h-imidazol-4-yl)ethanol)
OCCC1=CNC=N1
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INCHI for NP0191447 (2-(3h-imidazol-4-yl)ethanol)
InChI=1S/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)
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View in JSmol
Synonyms
ValueSource
IMETMeSH
Imidazolyl-4-ethanolMeSH
HistaminolMeSH
Chemical FormulaC5H8N2O
Average Mass112.1320 Da
Monoisotopic Mass112.06366 Da
IUPAC Name2-(1H-imidazol-4-yl)ethan-1-ol
Traditional Name2-(1H-imidazol-4-yl)ethanol
CAS Registry NumberNot Available
SMILES
OCCC1=CNC=N1
InChI Identifier
InChI=1S/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)
InChI KeyHEEACTTWORLLPM-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
Coprinopsis atramentariaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassImidazoles  
Direct ParentImidazoles  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • 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
logP-0.4ALOGPS
logP-0.59ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)14.3ChemAxon
pKa (Strongest Basic)6.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area48.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.01 m³·mol⁻¹ChemAxon
Polarizability11.62 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 Compound3083655  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]