PR-104 - ≥97% , CAS No.851627-62-8

CAS: 851627-62-8 Cat. No.: P649370 Molecular Weight: 579.27 PubChem CID: 11455973
AVAILABLE TO ORDER
GRADE & PURITY ≥97%
Synonyms
C14H20BrN4O12PS | V16D2ZT7DT | PR-104/104A | AKOS040755172 | A13988 | PR 104 | ((2-BROMOETHYL)-2,4-DINITRO-6-(((2-(PHOSPHONOOXY)ETHYL)AMINO)-CARBONYL)ANILINO)ETHYL METHANESULFONATE | Benzamide, 2-((2-bromoethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-3,5-
Storage
Protected from light,Argon charged,Store at -80°C
Shipped In
Dry ice packs + Cold packs
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
5mg
P649370-5mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$960.90
10mg
P649370-10mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$1,600.90
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Why this grade

≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Protected from light,Argon charged,Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

PR-104 is a selective hypoxia-activated DNA cross-linking agent and can be used for the research of multiple tumor xenograft models. PR-104, as a nitrogen mustard pre-proagent, is converted efficiently to the more lipophilic dinitrobenzamide mustards alcohol PR-104A.

In Vitro

PR-104 (80 μM; 1 hour; SiHa cells) shows greater suppression of radiation-induced DNA single-strand breaks under hypoxic than aerobic conditions. PR-104 (100 μM; 1 hour; SiHa cells) results in phosphorylation of Ser139 of histone H2AX (gH2AX). PR-104 (0.266 mmol/kg; 18 h; SiHa cells) shows activity against hypoxic cells after irradiation. PR-104 varies in potency between cell lines, with the lowest IC 50 (0.51 μmol/L) in H460 cells and highest (7.3 μmol/L) in PC3 prostate cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

PR-104 (0.56 mmol/kg; i.v. or i.p.; 0~2 hours) makes the plasma area under the curve. PR-104 (0.23 mmol/kg; i.p.; 100 days) shows antitumor activity . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: CD-1nu/nu mice Dosage: 0.56 mmol/kg (Pharmacokinetics Analysis) Administration: I.v. or i.p. Result: The plasma area under the curve. Animal Model: CD1-Foxn1nu mice Dosage: 0.23 mmol/kg Administration: I.p. Result: Showed antitumor activity.

Form:Solid

Specifications

Synonyms
C14H20BrN4O12PS | V16D2ZT7DT | PR-104/104A | AKOS040755172 | A13988 | PR 104 | ((2-BROMOETHYL)-2, 4-DINITRO-6-(((2-(PHOSPHONOOXY)ETHYL)AMINO)-CARBONYL)ANILINO)ETHYL METHANESULFONATE | Benzamide, 2-((2-bromoethyl)(2-((methylsulfonyl)oxy)ethyl)amino)-3, 5-
Specifications & Purity
≥97%
Biochemical and Physiological Mechanisms
PR-104 is a selective hypoxia-activated DNA cross-linking agent and can be used for the research of multiple tumor xenograft models. PR-104, as a nitrogen mustard pre-proagent, is converted efficiently to the more lipophilic dinitrobenzamide mustards alco
Storage
Protected from light, Argon charged, Store at -80°C
Shipped In
Dry ice packs + Cold packs
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Purity
≥97%
Names and Identifiers
Canonical SmilesCS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCOP(=O)(O)O
IUPAC Name2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl methanesulfonate
InChIKeyGZSOKPMDWVRVMG-UHFFFAOYSA-N
INCHI1S/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)
Isomeric SMILES CS(=O)(=O)OCCN(CCBr)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCOP(=O)(O)O
Alternate CAS 851627-62-8
PubChem CID 11455973
MeSH Entry Terms PR-104
Molecular Weight 579.27

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassAniline and substituted anilines
Intermediate Tree Nodes Not available
Direct ParentDinitroanilines
Alternative Parents Anthranilamides  2-aminobenzamides  Nitrobenzenes  Phosphoethanolamines  Nitroaromatic compounds  Dialkylarylamines  Benzoyl derivatives  Monoalkyl phosphates  Sulfonic acid esters  Organosulfonic acid esters  Vinylogous amides  Sulfonyls  Methanesulfonates  Secondary carboxylic acid amides  Amino acids and derivatives  Propargyl-type 1,3-dipolar organic compounds  Organic oxoazanium compounds  Organopnictogen compounds  Organooxygen compounds  Organobromides  Organic zwitterions  Organic oxides  Hydrocarbon derivatives  Alkyl bromides  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Dinitroaniline - Anthranilamide - 2-aminobenzamide - Aminobenzoic acid or derivatives - Aminobenzamide - Nitrobenzene - Benzoic acid or derivatives - Benzamide - Nitroaromatic compound - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Phosphoethanolamine - Benzoyl - Monoalkyl phosphate - Alkyl phosphate - Organosulfonic acid ester - Sulfonic acid ester - Phosphoric acid ester - Organic phosphoric acid derivative - Vinylogous amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Organic nitro compound - Tertiary amine - Secondary carboxylic acid amide - C-nitro compound - Carboxamide group - Amino acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilityDMSO : 100 mg/mL (172.63 mM; Need ultrasonic) H2O : 31.25 mg/mL (53.95 mM; ultrasonic and warming and heat to 60°C)
Molecular Weight579.300 g/mol
XLogP3-0.600
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass577.972 Da
Monoisotopic Mass577.972 Da
Topological Polar Surface Area242.000 Ų
Heavy Atom Count33
Formal Charge0
Complexity839.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
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