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Showing NP-Card for 2,3-Diaminosalicylic acid (NP0339201)

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Record Information
Version2.0
Created at2024-09-11 20:22:41 UTC
Updated at2024-09-11 20:22:41 UTC
NP-MRD IDNP0339201
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-Diaminosalicylic acid
Description2,3-Diaminosalicylic acid belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety. 2,3-Diaminosalicylic acid is a very strong basic compound (based on its pKa). 2,3-Diaminosalicylic acid can be found in blood and urine. 2,3-Diaminosalicylic acid is considered to be a slightly soluble (in water) and a moderately acidic compound. 2,3-Diaminosalicylic acid is classified as a member of the aminobenzoic acids. Aminobenzoic acids are benzoic acids containing an amine group attached to the benzene moiety.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339201 (2,3-Diaminosalicylic acid)


  Mrv1652303102016502D          

 12 12  0  0  0  0            999 V2000
   14.0757   -9.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4883   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0757   -8.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509   -8.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509   -9.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0134   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   -8.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   -9.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384   -7.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8383  -10.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884  -10.1531    0.0000 N   0  0  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
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
M  END
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3D MOL for NP0339201 (2,3-Diaminosalicylic acid)

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3D SDF for NP0339201 (2,3-Diaminosalicylic acid)

  Mrv1652303102016502D          

 12 12  0  0  0  0            999 V2000
   14.0757   -9.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4883   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0757   -8.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509   -8.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509   -9.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0134   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   -8.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6010   -9.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8384   -7.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8383  -10.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884  -10.1531    0.0000 N   0  0  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
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=CC=C(O)C(C(O)=O)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,8-9H2,(H,11,12)

> <INCHI_KEY>
CGKSFNAGRBJNJO-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O3

> <MOLECULAR_WEIGHT>
168.15

> <EXACT_MASS>
168.053492132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.520747333485966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diamino-6-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-0.3032975027720011

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.88730420319919

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.835940852877416

> <JCHEM_PKA_STRONGEST_BASIC>
5.716782931291367

> <JCHEM_POLAR_SURFACE_AREA>
109.57

> <JCHEM_REFRACTIVITY>
44.69590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-diamino-6-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339201 (2,3-Diaminosalicylic acid)
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PDB for NP0339201 (2,3-Diaminosalicylic acid)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      26.275 -17.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.045 -16.285   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.275 -14.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.735 -14.951   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.965 -16.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.735 -17.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.425 -16.285   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      21.655 -14.951   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.655 -17.619   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      23.965 -13.617   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      23.965 -18.952   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      27.045 -18.952   0.000  0.00  0.00           N+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   11                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4                                                            
CONECT   11    6                                                            
CONECT   12    1                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0339201 (2,3-Diaminosalicylic acid)
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SMILES for NP0339201 (2,3-Diaminosalicylic acid)
NC1=CC=C(O)C(C(O)=O)=C1N
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INCHI for NP0339201 (2,3-Diaminosalicylic acid)
InChI=1S/C7H8N2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,8-9H2,(H,11,12)
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Synonyms
ValueSource
2,3-DiaminosalicylateGenerator
2,3-Diamino-6-hydroxybenzoateGenerator
Chemical FormulaC7H8N2O3
Average Mass168.1500 Da
Monoisotopic Mass168.05349 Da
IUPAC Name2,3-diamino-6-hydroxybenzoic acid
Traditional Name2,3-diamino-6-hydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
NC1=CC=C(O)C(C(O)=O)=C1N
InChI Identifier
InChI=1S/C7H8N2O3/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2,10H,8-9H2,(H,11,12)
InChI KeyCGKSFNAGRBJNJO-UHFFFAOYSA-N
Experimental Spectra
Not Available
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 aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentAminobenzoic acids  
Alternative Parents
Substituents
  • Aminobenzoic acid
    • 

  • Salicylic acid
    • 

  • Salicylic acid or derivatives
    • 

  • Hydroxybenzoic acid
    • 

  • Benzoic acid
    • 

  • P-aminophenol
    • 

  • M-aminophenol
    • 

  • Aminophenol
    • 

  • Benzoyl
    • 

  • Aniline or substituted anilines
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Vinylogous amide
    • 

  • Vinylogous acid
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Primary amine
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen 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
logP0.09ALOGPS
logP-0.3ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.84ChemAxon
pKa (Strongest Basic)5.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area109.57 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.7 m³·mol⁻¹ChemAxon
Polarizability15.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013159  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029315  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481699  
PDB IDNot Available
ChEBI ID88769  
Good Scents IDNot Available
References
General ReferencesNot Available