ContaminantDB: Pentylenetetrazol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:30:29 UTC

Update Date

2016-11-09 01:15:38 UTC

Accession Number

CHEM017639

Identification

Common Name

Pentylenetetrazol

Class

Small Molecule

Description

An organic heterobicyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,5-Pentamethylenetetrazole	ChEBI
6,7,8,9-Tetrahydro-5-azepotetrazole	ChEBI
6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine	ChEBI
7,8,9,10-Tetrazabicyclo[5.3.0]-8,10-decadiene	ChEBI
alpha,beta-Cyclopentamethylenetetrazole	ChEBI
Cardiazol	ChEBI
Cardiazole	ChEBI
Cardifortan	ChEBI
Cardiotonicum	ChEBI
Cardosal	ChEBI
Cardosan	ChEBI
Cenalene-m	ChEBI
Cenazol	ChEBI
Coranormol	ChEBI
Coratoline	ChEBI
Corazol	ChEBI
Corazole	ChEBI
Corvasol	ChEBI
Coryvet	ChEBI
Deumacard	ChEBI
Diovascole	ChEBI
Gewazol	ChEBI
Kardiazol	ChEBI
Korazol	ChEBI
Metrazol	ChEBI
Pentamethylene-1,5-tetrazole	ChEBI
Pentetrazolum	ChEBI
Pentylenetetrazol	ChEBI
Pentylenetetrazole	ChEBI
Phrenazol	ChEBI
Ventrazol	ChEBI
a,b-Cyclopentamethylenetetrazole	Generator
Α,β-cyclopentamethylenetetrazole	Generator
Pentazol	MeSH
Pentetrazole	MeSH
Metrazole	MeSH
Leptazole	MeSH
Corasol	MeSH
Korazole	MeSH
Pentamethylenetetrazole	MeSH
Pentetrazol	KEGG

Chemical Formula

C₆H₁₀N₄

Average Molecular Mass

138.174 g/mol

Monoisotopic Mass

138.091 g/mol

CAS Registry Number

54-95-5

IUPAC Name

5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine

Traditional Name

cardiol

SMILES

C1CCN2N=NN=C2CC1

InChI Identifier

InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2

InChI Key

CWRVKFFCRWGWCS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Heteroaromatic compound
Tetrazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterobicyclic compound (CHEBI:34910 )
organonitrogen heterocyclic compound (CHEBI:34910 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.51 g/L	ALOGPS
logP	0.56	ALOGPS
logP	0.59	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	50.07 m³·mol⁻¹	ChemAxon
Polarizability	14.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fs-4900000000-02babeb5d8efd6165331	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-4322c93f178c0e56e86a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-a6a7ded0d0153ada37ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9000000000-08a4463e1ac75a4d69ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-b6f59a9dd5592df82e38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-07f0ab1fcc4d17fddb22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9300000000-4580c8574b8da40c48ed	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum