Np mrd loader

Showing NP-Card for 4-amino-3-methoxyphenol (NP0323973)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-12 03:44:30 UTC
Updated at2022-09-12 03:44:31 UTC
NP-MRD IDNP0323973
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-amino-3-methoxyphenol
Description4-Amino-3-methoxyphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 4-amino-3-methoxyphenol is found in Solanum nigrum. 4-Amino-3-methoxyphenol is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0323973 (4-amino-3-methoxyphenol)


  Mrv1533004241507252D          

 10 10  0  0  0  0            999 V2000
    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 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
    2.1434   -0.4125    0.0000 O   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
    0.0000    0.0000    0.0000 C   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
   -0.7145    1.2375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
Download

3D MOL for NP0323973 (4-amino-3-methoxyphenol)

     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5340   -1.2409    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.0593    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    0.0463    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -1.0542    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.8698   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -1.9392    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    0.3892   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    1.4809   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310    1.3269   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8540    2.4239   -0.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -1.0722    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -1.5028    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -2.0362   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -2.0302    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -2.4618   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.5019   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    2.4533   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    2.6426   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181    3.0018    0.6140 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
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
M  END
Download

3D SDF for NP0323973 (4-amino-3-methoxyphenol)


  Mrv1533004241507252D          

 10 10  0  0  0  0            999 V2000
    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 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
    2.1434   -0.4125    0.0000 O   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
    0.0000    0.0000    0.0000 C   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
   -0.7145    1.2375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,9H,8H2,1H3

> <INCHI_KEY>
SXJQUUPSLJTKKT-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2

> <MOLECULAR_WEIGHT>
139.154

> <EXACT_MASS>
139.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.101658457131016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3-methoxyphenol

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.6830832746666664

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.37174892451994

> <JCHEM_PKA_STRONGEST_BASIC>
5.3375826705084926

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
39.2025

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-3-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0323973 (4-amino-3-methoxyphenol)

Download
PDB for NP0323973 (4-amino-3-methoxyphenol)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

Download
3D PDB for NP0323973 (4-amino-3-methoxyphenol)
Download
SMILES for NP0323973 (4-amino-3-methoxyphenol)
COC1=CC(O)=CC=C1N
Download
INCHI for NP0323973 (4-amino-3-methoxyphenol)
InChI=1S/C7H9NO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,9H,8H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H9NO2
Average Mass139.1540 Da
Monoisotopic Mass139.06333 Da
IUPAC Name4-amino-3-methoxyphenol
Traditional Name4-amino-3-methoxyphenol
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=CC=C1N
InChI Identifier
InChI=1S/C7H9NO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,9H,8H2,1H3
InChI KeySXJQUUPSLJTKKT-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
Solanum nigrumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Aminophenyl ether
    • 

  • Methoxyaniline
    • 

  • Phenoxy compound
    • 

  • P-aminophenol
    • 

  • Aminophenol
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Aniline or substituted anilines
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • 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
logP0.55ALOGPS
logP0.68ChemAxon
logS-0.16ALOGPS
pKa (Strongest Acidic)10.37ChemAxon
pKa (Strongest Basic)5.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.48 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.2 m³·mol⁻¹ChemAxon
Polarizability14.1 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]