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Showing NP-Card for Sodium (±)-2-(4-methoxyphenoxy)propionate (NP0335523)

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Record Information
Version2.0
Created at2024-09-11 01:59:53 UTC
Updated at2024-09-11 01:59:54 UTC
NP-MRD IDNP0335523
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium (±)-2-(4-methoxyphenoxy)propionate
Description Based on a literature review very few articles have been published on Sodium (±)-2-(4-methoxyphenoxy)propionate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335523 (Sodium (±)-2-(4-methoxyphenoxy)propionate)


  Mrv2104 05262304322D          

 15 14  0  0  0  0            999 V2000
   -1.6363   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.3557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2878    0.2828    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  14  -1  15   1
M  END
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3D MOL for NP0335523 (Sodium (±)-2-(4-methoxyphenoxy)propionate)

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3D SDF for NP0335523 (Sodium (±)-2-(4-methoxyphenoxy)propionate)

  Mrv2104 05262304322D          

 15 14  0  0  0  0            999 V2000
   -1.6363   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749   -0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280   -0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537   -0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    0.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    1.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.3557    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2878    0.2828    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  14  -1  15   1
M  END
> <DATABASE_ID>
NP0335523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].COC1=CC=C(OC(C)C([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1

> <INCHI_KEY>
SKORRGYRKQDXRS-UHFFFAOYNA-M

> <FORMULA>
C10H11NaO4

> <MOLECULAR_WEIGHT>
218.184

> <EXACT_MASS>
218.05550311

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.105442276776515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(4-methoxyphenoxy)propanoate

> <JCHEM_LOGP>
1.7046508353333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.479797118838452

> <JCHEM_PKA_STRONGEST_BASIC>
-4.548287988023853

> <JCHEM_POLAR_SURFACE_AREA>
58.59

> <JCHEM_REFRACTIVITY>
60.400000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lactisole

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335523 (Sodium (±)-2-(4-methoxyphenoxy)propionate)
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PDB for NP0335523 (Sodium (±)-2-(4-methoxyphenoxy)propionate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.054  -2.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.513  -2.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.742  -0.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.513   0.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.054   0.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.825  -0.669   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.366  -0.669   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.137  -2.002   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.799  -0.669   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.340  -0.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.111  -2.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.111   0.664   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.340   2.002   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.652   0.664   0.000  0.00  0.00           O-1
HETATM   15 Na   UNK     0       6.137   0.528   0.000  0.00  0.00          Na+1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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3D PDB for NP0335523 (Sodium (±)-2-(4-methoxyphenoxy)propionate)
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SMILES for NP0335523 (Sodium (±)-2-(4-methoxyphenoxy)propionate)
[Na+].COC1=CC=C(OC(C)C([O-])=O)C=C1
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INCHI for NP0335523 (Sodium (±)-2-(4-methoxyphenoxy)propionate)
InChI=1/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1
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Synonyms
ValueSource
Sodium (±)-2-(4-methoxyphenoxy)propionic acidGenerator
Chemical FormulaC10H11NaO4
Average Mass218.1840 Da
Monoisotopic Mass218.05550 Da
IUPAC Namesodium 2-(4-methoxyphenoxy)propanoate
Traditional Namelactisole
CAS Registry NumberNot Available
SMILES
[Na+].COC1=CC=C(OC(C)C([O-])=O)C=C1
InChI Identifier
InChI=1/C10H12O4.Na/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9;/h3-7H,1-2H3,(H,11,12);/q;+1/p-1
InChI KeySKORRGYRKQDXRS-UHFFFAOYNA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.7ChemAxon
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.59 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.4 m³·mol⁻¹ChemAxon
Polarizability19.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 ReferencesNot Available