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Showing NP-Card for Methyl 2-(4-hydroxyphenyl) acetate (NP0332554)

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Record Information
Version1.0
Created at2024-02-22 12:28:48 UTC
Updated at2024-04-19 10:11:09 UTC
NP-MRD IDNP0332554
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 2-(4-hydroxyphenyl) acetate
Description3-Acetamido-4-hydroxybenzoic acid belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. It was first documented in 2024 (PMID: 38385307). Based on a literature review a significant number of articles have been published on 3-acetamido-4-hydroxybenzoic acid (PMID: 38385306) (PMID: 38385285) (PMID: 38385217) (PMID: 38385191) (PMID: 38385188) (PMID: 38385167).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332554 (Methyl 2-(4-hydroxyphenyl) acetate)


  Mrv2104 02222412282D          

 14 14  0  0  0  0            999 V2000
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    0.0000    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
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3D MOL for NP0332554 (Methyl 2-(4-hydroxyphenyl) acetate)

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3D SDF for NP0332554 (Methyl 2-(4-hydroxyphenyl) acetate)

  Mrv2104 02222412282D          

 14 14  0  0  0  0            999 V2000
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    0.0000    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
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NC1=CC(=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c1-5(11)10-7-4-6(9(13)14)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)

> <INCHI_KEY>
BXBFVCYLJXGOGI-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.174

> <EXACT_MASS>
195.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.591992336288328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetamido-4-hydroxybenzoic acid

> <JCHEM_LOGP>
0.5649737696666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.945188211514584

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.234896167925116

> <JCHEM_PKA_STRONGEST_BASIC>
-4.511698953443234

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
50.15810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-acetamido-4-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0332554 (Methyl 2-(4-hydroxyphenyl) acetate)
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PDB for NP0332554 (Methyl 2-(4-hydroxyphenyl) acetate)
HEADER    PROTEIN                                 22-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-FEB-24         0                                  
HETATM    1  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0332554 (Methyl 2-(4-hydroxyphenyl) acetate)
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SMILES for NP0332554 (Methyl 2-(4-hydroxyphenyl) acetate)
CC(=O)NC1=CC(=CC=C1O)C(O)=O
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INCHI for NP0332554 (Methyl 2-(4-hydroxyphenyl) acetate)
InChI=1S/C9H9NO4/c1-5(11)10-7-4-6(9(13)14)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)
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View in JSmol
Synonyms
ValueSource
3-(Acetylamino)-4-hydroxybenzoic acidChEBI
3-Acetylamino-4-hydroxybenzoic acidChEBI
3-(Acetylamino)-4-hydroxybenzoateGenerator
3-Acetylamino-4-hydroxybenzoateGenerator
3-Acetamido-4-hydroxybenzoateGenerator
Chemical FormulaC9H9NO4
Average Mass195.1740 Da
Monoisotopic Mass195.05316 Da
IUPAC Name3-acetamido-4-hydroxybenzoic acid
Traditional Name3-acetamido-4-hydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC1=CC(=CC=C1O)C(O)=O
InChI Identifier
InChI=1S/C9H9NO4/c1-5(11)10-7-4-6(9(13)14)2-3-8(7)12/h2-4,12H,1H3,(H,10,11)(H,13,14)
InChI KeyBXBFVCYLJXGOGI-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[13C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600.133705802 MHz, C2D6OS, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150.918653341 MHz, C2D6OS, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentHydroxybenzoic acid derivatives  
Alternative Parents
Substituents
  • Hydroxybenzoic acid
    • 

  • Benzoic acid
    • 

  • Benzoyl
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • 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
logP0.56ChemAxon
pKa (Strongest Acidic)4.23ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.16 m³·mol⁻¹ChemAxon
Polarizability18.59 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 ID28707795  
KEGG Compound IDNot Available
BioCyc IDCPD-14877  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53985849  
PDB IDNot Available
ChEBI ID140603  
Good Scents IDNot Available
References
General References
  1. Jimenez JAM, Egan J, Randle RI, Rezig AO, Orimolade BO, Ginesi RE, Schweins R, Riehle MO, Draper ER: Tuning conductivity while maintaining mechanical properties in perylene bisimide hydrogels at physiological pH. Chem Commun (Camb). 2024 Feb 22. doi: 10.1039/d3cc04557a. [PubMed:38385307  ] 
  2. Chung JT, Rafiei M, Chau Y: Self-adjuvanted L-arginine-modified dextran-based nanogels for sustained local antigenic protein delivery to antigen-presenting cells and enhanced cellular and humoral immune responses. Biomater Sci. 2024 Feb 22. doi: 10.1039/d3bm01150j. [PubMed:38385306  ] 
  3. Pavlovic M, Margetic A, Leonardi A, Krizaj I, Kojic M, Vujcic Z, Sokarda Slavic M: Improvement of fruit juice quality: novel endo-polygalacturonase II from Aspergillus tubingensis FAT 43 for enhanced liquefaction, clarification, and antioxidant potential. Food Funct. 2024 Feb 22. doi: 10.1039/d3fo05297d. [PubMed:38385285  ] 
  4. Sarkar R, Korell A, Schneider C: Organocatalytic enantioselective oxa-Piancatelli rearrangement. Chem Commun (Camb). 2024 Feb 22. doi: 10.1039/d4cc00708e. [PubMed:38385217  ] 
  5. Antequera CM, Orleck K, Jacob R, Kenneally A, Wright WL: Potassium-competitive acid blockers: rethinking acid suppression for gastroesophageal reflux disease and Helicobacter pylori. Postgrad Med. 2024 Feb 22. doi: 10.1080/00325481.2024.2320081. [PubMed:38385191  ] 
  6. Edvinsson C, Bjornsson O, Erlandsson L, Hansson SR: Predicting intensive care need in women with preeclampsia using machine learning - a pilot study. Hypertens Pregnancy. 2024 Dec;43(1):2312165. doi: 10.1080/10641955.2024.2312165.  Epub 2024 Feb 22. [PubMed:38385188  ] 
  7. Alzahrani AY, Gomha SM, Zaki ME, Farag B, Abdelgawad FE, Mohamed MA: Chitosan-sulfonic acid-catalyzed green synthesis of naphthalene-based azines as potential anticancer agents. Future Med Chem. 2024 Feb 22. doi: 10.4155/fmc-2023-0351. [PubMed:38385167  ] 
  8. Li Y, Li C, Fu Y, Zhang Q, Ma J, Zhou J, Li J, Du G, Liu S: A CRISPR/Cas9-based visual toolkit enabling multiplex integration at specific genomic loci in Aspergillus niger. Synth Syst Biotechnol. 2024 Feb 10;9(2):209-216. doi:  10.1016/j.synbio.2024.01.014. eCollection 2024 Jun. [PubMed:38385153  ] 
  9. He J, Wu W, Wang X: DIProT: A deep learning based interactive toolkit for efficient and effective Protein design. Synth Syst Biotechnol. 2024 Feb 8;9(2):217-222. doi:  10.1016/j.synbio.2024.01.011. eCollection 2024 Jun. [PubMed:38385151  ] 
  10. Uemura Y, Tsukagoshi H: Quantitative analysis of lateral root development with time-lapse imaging and deep neural network. Quant Plant Biol. 2024 Feb 13;5:e1. doi: 10.1017/qpb.2024.2. eCollection 2024. [PubMed:38385121  ]