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Showing NP-Card for 2-Dimethylaminoethylphosphonic acid (NP0137598)

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Record Information
Version2.0
Created at2022-05-30 16:57:19 UTC
Updated at2022-05-30 16:57:19 UTC
NP-MRD IDNP0137598
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Dimethylaminoethylphosphonic acid
Description2-Dimethylaminoethylphosphonic acid, also known as DMAEP, belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. A phosphonic acid having a 2-dimethylaminoethyl group attached to the phosphorus. 2-Dimethylaminoethylphosphonic acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0137598 (2-Dimethylaminoethylphosphonic acid)


  Mrv1533004161503262D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for NP0137598 (2-Dimethylaminoethylphosphonic acid)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.3139   -1.2615   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242   -0.4141    0.4936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.9101    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -0.4167   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.3088    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    0.3272    0.3013 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.4136    0.8894    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687   -1.2212   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    1.2608   -1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.6579   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -1.7200    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -1.9965   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    1.0239   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3753    1.7392    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    0.9028    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -0.0073   -1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -1.4646   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.2712    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.3517    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -1.4161    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667    2.1332   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  8  1  0
  6  9  1  0
  6  7  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  8 20  1  0
  9 21  1  0
M  END
Download

3D SDF for NP0137598 (2-Dimethylaminoethylphosphonic acid)


  Mrv1533004161503262D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)

> <INCHI_KEY>
QVUUJUCAEDDQDR-UHFFFAOYSA-N

> <FORMULA>
C4H12NO3P

> <MOLECULAR_WEIGHT>
153.118

> <EXACT_MASS>
153.055480248

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.166507988700596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(dimethylamino)ethyl]phosphonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-2.8005300896906538

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.7505488356443415

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1966609181377166

> <JCHEM_PKA_STRONGEST_BASIC>
9.850149934818534

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
35.3209

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0137598 (2-Dimethylaminoethylphosphonic acid)

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PDB for NP0137598 (2-Dimethylaminoethylphosphonic acid)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.206  -3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.540  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    6  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0137598 (2-Dimethylaminoethylphosphonic acid)
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SMILES for NP0137598 (2-Dimethylaminoethylphosphonic acid)
CN(C)CCP(O)(O)=O
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INCHI for NP0137598 (2-Dimethylaminoethylphosphonic acid)
InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)
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Synonyms
ValueSource
(2-(Dimethylamino)ethyl)phosphonic acidChEBI
2-DimethylaminoethylphosphonateChEBI
N,N-Dimethyl-2-aminoethylphosphonic acidChEBI
N-Dimethyl-2-aminoethylphosphonateChEBI
(2-(Dimethylamino)ethyl)phosphonateGenerator
N,N-Dimethyl-2-aminoethylphosphonateGenerator
N-Dimethyl-2-aminoethylphosphonic acidGenerator
DMAEPMeSH
2-Dimethylaminoethylphosphonic acidGenerator
Chemical FormulaC4H12NO3P
Average Mass153.1180 Da
Monoisotopic Mass153.05548 Da
IUPAC Name[2-(dimethylamino)ethyl]phosphonic acid
Traditional Name2-(dimethylamino)ethylphosphonic acid
CAS Registry NumberNot Available
SMILES
CN(C)CCP(O)(O)=O
InChI Identifier
InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)
InChI KeyQVUUJUCAEDDQDR-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 organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphonic acids and derivatives  
Sub ClassOrganic phosphonic acids  
Direct ParentOrganic phosphonic acids  
Alternative Parents
Substituents
  • Organophosphonic acid
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organophosphorus compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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-0.71ALOGPS
logP-2.8ChemAxon
logS-0.52ALOGPS
pKa (Strongest Acidic)1.2ChemAxon
pKa (Strongest Basic)9.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.32 m³·mol⁻¹ChemAxon
Polarizability14.17 ųChemAxon
Number of Rings0ChemAxon
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 IDC05680  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound97588  
PDB IDNot Available
ChEBI ID7265  
Good Scents IDNot Available
References
General ReferencesNot Available