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Showing NP-Card for Piperazine hydrochloride (1:2) (NP0338414)

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Record Information
Version2.0
Created at2024-09-11 15:20:32 UTC
Updated at2024-09-11 15:20:32 UTC
NP-MRD IDNP0338414
Secondary Accession NumbersNone
Natural Product Identification
Common NamePiperazine hydrochloride (1:2)
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338414 (Piperazine hydrochloride (1:2))


  Mrv0541 02241220542D          

  8  6  0  0  0  0            999 V2000
    3.2168    1.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    2.0330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.2062    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
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3D MOL for NP0338414 (Piperazine hydrochloride (1:2))

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3D SDF for NP0338414 (Piperazine hydrochloride (1:2))

  Mrv0541 02241220542D          

  8  6  0  0  0  0            999 V2000
    3.2168    1.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5024    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168    0.0067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313    1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    2.0330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.2062    0.0000 Cl  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.Cl.C1CNCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H10N2.2ClH/c1-2-6-4-3-5-1;;/h5-6H,1-4H2;2*1H

> <INCHI_KEY>
CVVIJWRCGSYCMB-UHFFFAOYSA-N

> <FORMULA>
C4H12Cl2N2

> <MOLECULAR_WEIGHT>
159.057

> <EXACT_MASS>
158.037753808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.974125139645373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperazine dihydrochloride

> <JCHEM_LOGP>
-0.72880683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.559244671699773

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
25.4488

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
piperazine dihydrochloride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338414 (Piperazine hydrochloride (1:2))
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PDB for NP0338414 (Piperazine hydrochloride (1:2))
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       6.005   3.093   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       4.671   2.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.671   0.783   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.005   0.013   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.338   0.783   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.338   2.323   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       3.960   3.795   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       3.740  -0.385   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   12    0
END

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3D PDB for NP0338414 (Piperazine hydrochloride (1:2))
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SMILES for NP0338414 (Piperazine hydrochloride (1:2))
Cl.Cl.C1CNCCN1
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INCHI for NP0338414 (Piperazine hydrochloride (1:2))
InChI=1S/C4H10N2.2ClH/c1-2-6-4-3-5-1;;/h5-6H,1-4H2;2*1H
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Synonyms
ValueSource
1,4-PiperazineMeSH
Piperazine hexahydrateMeSH
Piperazine phosphate (1:1)MeSH
Piperazine tartrate (1:1), (R-(r*,r*))-isomerMeSH
Piperazine saltMeSH
1,4-DiazacyclohexaneMeSH
1,4 PiperazineMeSH
Piperazine sulfateMeSH
PiperazineMeSH
Piperazine monohydrochlorideMeSH
Piperazine tartrateMeSH
Piperazine phosphateMeSH
Piperazine phosphate anhydrousMeSH
Piperazine hydrochlorideMeSH
PripsenMeSH
Piperazine diacetateMeSH
Piperazine tartrate, (R-(r*,r*))-isomerMeSH
1,4 DiazacyclohexaneMeSH
Piperazinium oleateMeSH
Piperazine hydrateMeSH
Piperazine hydrobromideMeSH
Chemical FormulaC4H12Cl2N2
Average Mass159.0570 Da
Monoisotopic Mass158.03775 Da
IUPAC Namepiperazine dihydrochloride
Traditional Namepiperazine dihydrochloride
CAS Registry NumberNot Available
SMILES
Cl.Cl.C1CNCCN1
InChI Identifier
InChI=1S/C4H10N2.2ClH/c1-2-6-4-3-5-1;;/h5-6H,1-4H2;2*1H
InChI KeyCVVIJWRCGSYCMB-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 piperazines. Piperazines are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazinanes  
Sub ClassPiperazines  
Direct ParentPiperazines  
Alternative Parents
Substituents
  • Piperazine
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Hydrochloride
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP-0.73ChemAxon
pKa (Strongest Basic)9.56ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area24.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.45 m³·mol⁻¹ChemAxon
Polarizability9.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT001623  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020382  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8893  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available