5-Bromouracil - ≥99% , CAS No.51-20-7

CAS: 51-20-7 Cat. No.: B109680 Formula: C₄H₃BrN₂O₂ Molecular Weight: 190.98 Beilstein Registry Number: 127176 EC Number: 200-084-0

GRADE & PURITY ≥99%

Synonyms

Q238477 | Z275128628 | AB00570 | SR-01000636400-1 | 4HK400G5UO | InChI=1/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9 | 5-Bromouracil | 5-bromo-uracil | AC-3034 | AM83917 | B-9200 | F3096-1702 | 5-Bromouracil, 98% | BP-12090 | 5-BrU | Bromhydroxypyrimi

Storage

Room temperature

Shipped In

Normal

Overview

application：

A major chemical mutagen. Incorporates into DNA, altering base-pair sequencing by replacing thymine.

Specifications

Synonyms

Q238477 | Z275128628 | AB00570 | SR-01000636400-1 | 4HK400G5UO | InChI=1/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9 | 5-Bromouracil | 5-bromo-uracil | AC-3034 | AM83917 | B-9200 | F3096-1702 | 5-Bromouracil, 98% | BP-12090 | 5-BrU | Bromhydroxypyrimi

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488179941

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179941

Canonical Smiles

C1=C(C(=O)NC(=O)N1)Br

IUPAC Name

5-bromo-1H-pyrimidine-2,4-dione

InChIKey

LQLQRFGHAALLLE-UHFFFAOYSA-N

INCHI

1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

Isomeric SMILES

C1=C(C(=O)NC(=O)N1)Br

WGK Germany

3

RTECS

YQ9060000

UN Number

2811

Packing Group

I

Molecular Weight

190.98

Beilstein

127176

Reaxy-Rn

127176

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=127176&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Halopyrimidines
• Alternative Parents: Hydroxypyrimidines Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyrimidine - Halopyrimidine - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: pyrimidines - nucleobase analogue

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

Raji (5516 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

L1210 (27553 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Water (Slightly)
• Melt Point(°C): >300 °C
• Molecular Weight: 190.980 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 189.938 Da
• Monoisotopic Mass: 189.938 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 51-20-7, the molecular formula is C4H3BrN2O2, and the molecular weight is 190.98 g/mol. InChIKey LQLQRFGHAALLLE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.