CAS 78-11-5|CAS 72689-48-6|3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate|pentaerythritol, tetranitrate|Pentaerythritol tetranitrate|Pentanitrol - Lactose mixture|季戊四醇四硝酸酯-乳糖混合物|四...

General Information

Structure

Molecular Formula

C₅H₈N₄O₁₂

Molecular Mass

316.13662

Exact Mass

316.01387172

Charge

InChI

InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2

InChIKey

TZRXHJWUDPFEEY-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]

Isomeric Smiles

C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]

Calculated Properties

JChem

LogD (pH = 7.4)

0.06

LogD (pH = 5.5)

0.06

Log P

0.06

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

-5.47

Polar Surface Area

209.48

Polarizability

22.79

Molar Refractivity

54.49

LOG S

-3.21

Data Source

Academic Data

Wikipedia

Pentaerythritol_tetranitrate

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitrate

IUPAC Traditional name

pentaerythritol, tetranitrate pentaerythritol tetranitrate

Synonyms

Pentaerythritol tetranitratePentanitrol - Lactose mixture季戊四醇四硝酸酯-乳糖混合物四硝基季戊四醇-乳糖混合物Pentaerythritol tetranitrate - Lactose mixturePETNnitropentanitropentaerythritol2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitratepentaerythritylium tetranitricum2,2-bis((nitrooxy)methyl)-1,3-propanediol dinitrate estertetranitropentaerythritolPENTneopentanetetrayl nitratecorpent2,2-bis(hydroxymethyl)-1,3-propanediol tetranitrate1,3-dinitrato-2,2-bis(nitratomethyl)propanepentaerythritol tetranitrate3-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propyl nitratenitropentaerythritepenthriteTEN

International Nonproprietary Name (INN)

pentaerithrityli tetranitrastetranitrato de pentaeritritilopentaerithrityl tetranitratetetranitrate de pentaerithrityle

Names and Identifiers

Registration numbers

Wikipedia Title

Pentaerythritol_tetranitrate

PubChem CID

CHEMBL

ATC CODE

CAS Number

Chemspider ID

MDL Number

PubChem SID

UniProt Database

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

Reaxys Registry

1716886

BRENDA Ligand Database

BKMS React Database

ACToR Database

CompTox Database

KEGG DRUG Database

CHEBI ID

CHEBI:25879CHEBI:31976

BRENDA Database

1.11.1.6

GeneOntology Database

GO:0018954

Drug Central Database

2,087

SureChEMBL Database

SCHEMBL37177

Registration numbers

Properties

Physical Property

Auto Ignition Point

190 °C

Melting Point

141.3°C

Apperance

White crystalline solid

Boiling Point

180°C (decomposes above 150 °C)

Density

1.77 g/cm³ at 20 °C

Product Information

Grade

puriss.

Purity

≥99.0% (HPLC)

Linear Formula

C(CH2ONO2)4

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Wikipedia

Pentaerythritol_tetranitrate

Sigma Aldrich

76653

Other Notes
Sales restrictions may apply

ChEBI

CHEBI:25879

A pentaerythritol nitrate in which all four hydroxy groups of pentaerythritol have been converted to the corresponding nitrate ester. It is a vasodilator with properties similar to those of glyceryl trinitrate, but with a more prolonged duration of action, and is used for treatment of angina pectoris. It is also one of the most powerful high explosives known and is a component of the plastic explosive known as Semtex.

Molecule

ID:128857