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Aromatic building blocks

Pr 104

Also known as ((2-Bromoethyl)-2,4-dinitro-6-(((2-(phosphonooxy)ethyl)amino)-carbonyl)anilino)ethyl methanesulphonate, (2-((2-((2-bromoethyl)(2-(methanesulfonyloxy)ethyl)amino)-3,5-dinitrophenyl)formamido)ethoxy)phosphonic acid, 2-((2-Bromoethyl)(2,4-dinitro-6-((2-(phosphonooxy)ethyl)carbamoyl)phenyl)amino)ethyl methanesulfonate

CAS 851627-62-8Formula C14H20BrN4O12PSMolar mass 579.28 g/mol
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Pr 104 chemical structure, C14H20BrN4O12PS, CAS 851627-62-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
851627-62-8
Formula
C14H20BrN4O12PS
Molar mass
579.28 g/mol
HS code
292429
Category
Aromatic building blocks

What is Pr 104?

Plain description, key identifiers and synonyms

Nitrogen Mustard Prodrug PR-104 is a non-toxic, small-molecule, hypoxia-activated, 3,5-dinitrobenzamide nitrogen mustard pre-prodrug with potential antitumor activity. Upon intravenous administration, PR-104 is converted by systemic phosphatases to the alcohol intermediate PR-104A, which is reduced to form the active DNA-crosslinking mustard species hydroxylamine PR-104H intracellularly under hypoxic conditions. PR-104H specifically crosslinks hypoxic tumor cell DNA, resulting in the inhibition of DNA repair and synthesis, cell-cycle arrest, and apoptosis in susceptible hypoxic tumor cell populations while sparing normoxic tissues.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate
CAS number
851627-62-8 CAS number cross-checked
Molecular formula
C14H20BrN4O12PS
UNII
V16D2ZT7DT
MDL number
MFCD25976844
InChIKey
GZSOKPMDWVRVMG-UHFFFAOYSA-N
InChI
InChI=1S/C14H20BrN4O12PS/c1-33(28,29)31-7-5-17(4-2-15)13-11(14(20)16-3-6-30-32(25,26)27)8-10(18(21)22)9-12(13)19(23)24/h8-9H,2-7H2,1H3,(H,16,20)(H2,25,26,27)
SMILES (canonical and isomeric)
CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCOP(=O)(O)O

Synonyms

  • ((2-Bromoethyl)-2,4-dinitro-6-(((2-(phosphonooxy)ethyl)amino)-carbonyl)anilino)ethyl methanesulphonate
  • (2-((2-((2-bromoethyl)(2-(methanesulfonyloxy)ethyl)amino)-3,5-dinitrophenyl)formamido)ethoxy)phosphonic acid
  • 2-((2-Bromoethyl)(2,4-dinitro-6-((2-(phosphonooxy)ethyl)carbamoyl)phenyl)amino)ethyl methanesulfonate
  • 2-[(2-bromoethyl)(2,4-dinitro-6-{[2-(phosphonooxy)ethyl]carbamoyl}phenyl)amino]ethyl methanesulfonate
  • 2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate
  • Benzamide, 2-((2-bromoethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-3,5- dinitro-N-(2-(phosphonooxy)ethyl)-
  • C14H20BrN4O12PS
  • ((2-Bromoethyl)-2,4-dinitro-6-(((2-(phosphonooxy)ethyl)amino)-carbonyl)anilino)ethyl methanesulfonate
  • 2-[(2-Bromoethyl){2-[(methanesulfonyl)oxy]ethyl}amino]-3,5-dinitro-N-[2-(phosphonooxy)ethyl]benzene-1-carboximidic acid

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
579.28 g/molcalc.
Exact mass
577.9719 Dacalc.
LogP (octanol/water)
0.52calc.
Topological polar surface area
228.8 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
14calc.
Heavy atoms
33calc.
Rings
1calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.5calc.
Formal charge
0calc.
Stereocentres
0calc.
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, c1ccccc1

c1ccccc1

1 ring, 6 atoms, the Benzene ring system.

485,677 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.

Pr 104 suppliers

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Pr 104 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

Roles

  • antineoplastic agent
  • pharmaceutical

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 Pr 104 is traded under.

HS 2924.29Indicative HS code

Cyclic amides (including cyclic carbamates) and their derivatives, salts thereof, other

World exports in 2024
$5.69B
−5.1% vs 2023, imports $5.8B
2019 to 2024
Top exporters
  1. China32.3%
  2. Switzerland * partner reported13.6%
  3. Norway * partner reported12.8%
Top importers
  1. United States15.9%
  2. Ireland15.8%
  3. Germany11.9%

* Partner reported figures, a lower bound.

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

The HS code shown for Pr 104 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Pr 104, based on the data on this page

What is Pr 104?

Nitrogen Mustard Prodrug PR-104 is a non-toxic, small-molecule, hypoxia-activated, 3,5-dinitrobenzamide nitrogen mustard pre-prodrug with potential antitumor activity.

What is the CAS number of Pr 104?

The CAS registry number of Pr 104 is 851627-62-8.

What is the molecular formula and weight of Pr 104?

The molecular formula of Pr 104 is C14H20BrN4O12PS and its molar mass is 579.28 g/mol.

What is Pr 104 used for?

Known uses and roles of Pr 104 include building blocks in research and laboratory, antineoplastic agent and pharmaceutical.

Is Pr 104 hazardous?

No GHS hazard classification for Pr 104 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 Pr 104?

Pr 104 is usually classified under HS code 292429 (Cyclic amides (including cyclic carbamates) and their derivatives, salts thereof, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Pr 104?

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What is the price of Pr 104?

Suppliers quote Pr 104 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 Pr 104

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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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