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Screening compounds

Pentrium

Also known as 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine, [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate, Chlordiazepoxide / Pentaerithrityl tetranitrate, 1,3-Propanediol, 2,2-bis((nitrooxy)methyl)-, dinitrate (ester), mixt. with 7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide

CAS 8056-60-8Formula C21H22ClN7O13Molar mass 615.90 g/mol
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Pentrium chemical structure, C21H22ClN7O13, CAS 8056-60-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
8056-60-8
Formula
C21H22ClN7O13
Molar mass
615.90 g/mol
HS code
293399
Category
Screening compounds

What is Pentrium?

Plain description, key identifiers and synonyms

Pentrium is a chemical substance with the molecular formula C21H22ClN7O13 and a molar mass of 615.90 g/mol. Its CAS registry number is 8056-60-8. The IUPAC name is 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine, [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine, [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
CAS number
8056-60-8
Molecular formula
C21H22ClN7O13
InChIKey
KHUPNUOQMUBFBN-UHFFFAOYSA-N
InChI
InChI=1S/C16H14ClN3O.C5H8N4O12/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h2-9,21H,10H2,1H3;1-4H2
SMILES (canonical and isomeric)
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O.C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]

Synonyms

  • 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine, [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
  • Chlordiazepoxide / Pentaerithrityl tetranitrate
  • 1,3-Propanediol, 2,2-bis((nitrooxy)methyl)-, dinitrate (ester), mixt. with 7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
615.90 g/molcalc.
Exact mass
615.0964 Dacalc.
LogP (octanol/water)
0.66calc.
Topological polar surface area
257.7 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
15calc.
Rotatable bonds
13calc.
Heavy atoms
42calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.33calc.
Formal charge
0calc.
Stereocentres
0calc.
Components
2calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, N=C1CNC(c2ccccc2)=c2ccccc2=N1

N=C1CNC(c2ccccc2)=c2ccccc2=N1

3 rings, 18 atoms.

9 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Pentrium suppliers

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Pentrium price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Pentrium is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Pentrium is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Pentrium, based on the data on this page

What is Pentrium?

Pentrium is a chemical substance with the molecular formula C21H22ClN7O13 and a molar mass of 615.90 g/mol. Its CAS registry number is 8056-60-8. The IUPAC name is 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine, [3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate.

What is the CAS number of Pentrium?

The CAS registry number of Pentrium is 8056-60-8.

What is the molecular formula and weight of Pentrium?

The molecular formula of Pentrium is C21H22ClN7O13 and its molar mass is 615.90 g/mol.

What is Pentrium used for?

Known uses and roles of Pentrium include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Pentrium hazardous?

No GHS hazard classification for Pentrium is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Pentrium?

Pentrium is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Pentrium?

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What is the price of Pentrium?

Suppliers quote Pentrium on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Pentrium

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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