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Showing NP-Card for 4-(2-amino-1-hydroxyethyl)-2-fluorophenol (NP0172235)

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Record Information
Version2.0
Created at2022-09-03 09:05:46 UTC
Updated at2022-09-03 09:05:46 UTC
NP-MRD IDNP0172235
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(2-amino-1-hydroxyethyl)-2-fluorophenol
DescriptionSCHEMBL5140069 belongs to the class of organic compounds known as o-fluorophenols. These are fluorophenols carrying a iodine at the C2 position of the benzene ring. Based on a literature review very few articles have been published on SCHEMBL5140069.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0172235 (4-(2-amino-1-hydroxyethyl)-2-fluorophenol)


  Mrv1652309032211052D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
Download

3D MOL for NP0172235 (4-(2-amino-1-hydroxyethyl)-2-fluorophenol)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3685    1.3446   -1.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.0939   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.6825   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5077   -2.0785   -0.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -0.2943   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -1.0004    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.7349    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001    0.2525    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    0.4903    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.9704   -0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    1.9464   -1.4724 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.6926   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5232    1.7298   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    1.6457   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -0.4891   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -0.4355   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -0.3597    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.2760   -1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.8035    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -1.3039    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304    1.2044   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.2755   -1.4575 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  1
  4 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
 12 22  1  0
M  END
Download

3D SDF for NP0172235 (4-(2-amino-1-hydroxyethyl)-2-fluorophenol)


  Mrv1652309032211052D          

 12 12  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC(O)C1=CC=C(O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FNO2/c9-6-3-5(8(12)4-10)1-2-7(6)11/h1-3,8,11-12H,4,10H2

> <INCHI_KEY>
TYFNBAWXKVCFMT-UHFFFAOYSA-N

> <FORMULA>
C8H10FNO2

> <MOLECULAR_WEIGHT>
171.171

> <EXACT_MASS>
171.069556729

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.26754058495261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-1-hydroxyethyl)-2-fluorophenol

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.5180750953497024

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.156639514674069

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.255565787300466

> <JCHEM_PKA_STRONGEST_BASIC>
9.24780449248916

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
42.69120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-1-hydroxyethyl)-2-fluorophenol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0172235 (4-(2-amino-1-hydroxyethyl)-2-fluorophenol)

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PDB for NP0172235 (4-(2-amino-1-hydroxyethyl)-2-fluorophenol)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0172235 (4-(2-amino-1-hydroxyethyl)-2-fluorophenol)
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SMILES for NP0172235 (4-(2-amino-1-hydroxyethyl)-2-fluorophenol)
NCC(O)C1=CC=C(O)C(F)=C1
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INCHI for NP0172235 (4-(2-amino-1-hydroxyethyl)-2-fluorophenol)
InChI=1S/C8H10FNO2/c9-6-3-5(8(12)4-10)1-2-7(6)11/h1-3,8,11-12H,4,10H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H10FNO2
Average Mass171.1710 Da
Monoisotopic Mass171.06956 Da
IUPAC Name4-(2-amino-1-hydroxyethyl)-2-fluorophenol
Traditional Name4-(2-amino-1-hydroxyethyl)-2-fluorophenol
CAS Registry NumberNot Available
SMILES
NCC(O)C1=CC=C(O)C(F)=C1
InChI Identifier
InChI=1S/C8H10FNO2/c9-6-3-5(8(12)4-10)1-2-7(6)11/h1-3,8,11-12H,4,10H2
InChI KeyTYFNBAWXKVCFMT-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 o-fluorophenols. These are fluorophenols carrying a iodine at the C2 position of the benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassHalophenols  
Direct ParentO-fluorophenols  
Alternative Parents
Substituents
  • 2-fluorophenol
    • 

  • Fluorobenzene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Halobenzene
    • 

  • Aralkylamine
    • 

  • Aryl fluoride
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • 1,2-aminoalcohol
    • 

  • Secondary alcohol
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organofluoride
    • 

  • Organohalogen compound
    • 

  • Organopnictogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Alcohol
    • 

  • Aromatic alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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-0.46ALOGPS
logP-0.52ChemAxon
logS-0.91ALOGPS
pKa (Strongest Acidic)8.26ChemAxon
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.48 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.69 m³·mol⁻¹ChemAxon
Polarizability16.27 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 ID34597  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound37722  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]