5-Bromouracil
- Iupac Name：5-bromo-1H-pyrimidine-2,4-dione
- CAS No.: 51-20-7
- Molecular Weight：190.98300
- Modify Date.: 2022-10-31 22:27
- Introduction: A major chemical mutagen. Incorporates into DNA, altering base-pair sequencing by replacing thymine
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1. Names and Identifiers
- 1.1 Name
- 5-Bromouracil
- 1.2 Synonyms
2,4(1H,3H)-Pyrimidinedione, 5-bromo- 5-BROMO-1H-PYRIMIDINE-2,4-DIONE 5-BROMO-2,3-DIHYDROXYPYRIMIDINE 5-BROMO-2,4-(1H,3H)-PYRIMIDINEDIONE 5-Bromo-2,4(1H,3H)-pyrimidinedione 5-BROMO-2,4-DIHYDROXYPYRIMIDINE 5-bromo-2,4-dioxopyrimidine 5-bromopyrimidine-2,4(1H,3H)-dione 5-bromopyrimidine-2,4-diol 5-bromo-uraci 5-bromo-uracil 5-BrUra 5-Br-uracil BROMOURACIL BROMOURACIL, 5- BROMOURACIL,5 BUTTPARK 48\06-06 EINECS 200-084-0 MFCD00006017 Uracil,5-bromo
- 1.3 CAS No.
- 51-20-7
- 1.4 CID
- 5802
- 1.5 EINECS(EC#)
- 200-084-0
- 1.6 Molecular Formula
- C4H3BrN2O2 (isomer)
- 1.7 Inchi
- InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
- 1.8 InChkey
- LQLQRFGHAALLLE-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=C(C(=O)NC(=O)N1)Br
- 1.10 Isomers Smiles
- C1=C(C(=O)NC(=O)N1)Br
2. Properties
- 2.1 Density
- 1.965 g/cm3
- 2.1 Melting point
- >300°C(lit.)
- 2.1 Boiling point
- 384ºC
- 2.1 Refractive index
- 1.59
- 2.1 Precise Quality
- 189.93800
- 2.1 PSA
- 65.72000
- 2.1 logP
- -0.17430
- 2.1 Solubility
- <1g/l
- 2.2 Appearance
- White powder.
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- Prisms from H2O.
- 2.5 Color/Form
- Prisms from water
- 2.6 Decomposition
- When heated to decomposition it emits very toxic fumes of /hydrogen bromide and nitrogen oxide/.
- 2.7 pKa
- 6.77±0.10(Predicted)
- 2.8 Water Solubility
- SOLUBLE IN COLD WATER
- 2.9 Spectral Properties
- MASS: 62702 (NIST/EPA/MSDC Mass Spectral database, 1990 version); 939 (National Bureau of Standards)
IR: 1630 (Sadlter Research Laboratories IR grating collection)
UV: 1339 (Adsorption Spectra in the UV and Visible Region, Academic Press, New York)
1H NMR: 16116 (Sadlter Research Laboratories spectral collection)
- 2.10 Stability
- Stable under normal temperatures and pressures.
- 2.11 StorageTemp
- Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position.
- 3.2 General Description
- White powder.
- 3.3 Usage
- A major chemical mutagen. Incorporates into DNA, altering base-pair sequencing by replacing thymine
4. Safety and Handling
- 4.1 Symbol
- GHS07
- 4.1 Hazard Codes
- Xn
- 4.1 Signal Word
- Warning
- 4.1 Risk Statements
- R46
- 4.1 Safety Statements
- S36/37-S53-S45
- 4.1 Octanol/Water Partition Coefficient
- log Kow = -0.21
- 4.2 Fire Hazard
- Flash point data for 5-Bromouracil are not available, but 5-Bromouracil is probably combustible.
- 4.3 Hazard Declaration
- H302
- 4.3 DisposalMethods
- SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
- 4.4 RIDADR
- NONH for all modes of transport
- 4.4 Safety Profile
- Moderately toxic by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits very toxic fumes of Brand NOx. 5-Bromouracil Preparation Products And Raw materials Preparation Products
- 4.5 WGK Germany
- 3
- 4.5 RTECS
- YQ9060000
- 4.5 Safety
-
Hazard Codes: Xn
Risk Statements: 22-46
R22:Harmful if swallowed.
R46:May cause heritable genetic damage.
Safety Statements: 36/37-53-45
S36/37:Wear suitable protective clothing and gloves.
S53:Avoid exposure - obtain special instructions before use.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
WGK Germany: 3
RTECS: YQ9060000
HS Code: 29335995
- 4.6 Toxicity
-
| Organism |
Test Type |
Route |
Reported Dose (Normalized Dose) |
Effect |
Source |
| mouse |
LD50 |
intraperitoneal |
1400mg/kg (1400mg/kg) |
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: MUSCLE WEAKNESS
LUNGS, THORAX, OR RESPIRATION: DYSPNEA |
Proceedings of the Society for Experimental Biology and Medicine. Vol. 93, Pg. 124, 1956. |
| rat |
LD50 |
intraperitoneal |
1700mg/kg (1700mg/kg) |
BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: MUSCLE WEAKNESS
LUNGS, THORAX, OR RESPIRATION: DYSPNEA |
Proceedings of the Society for Experimental Biology and Medicine. Vol. 93, Pg. 124, 1956. |
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H302 Harmful if swallowed |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
51-20-7Total: 1 Synthesis Route
8. Other Information
- 8.0 Merck
- 14,1445
- 8.1 BRN
- 127176
- 8.2 Chemical Properties
- Prisms from H 2 O.
- 8.3 Uses
- A major chemical mutagen. Incorporates into DNA, altering base-pair sequencing by replacing thymine
- 8.4 Definition
- ChEBI: A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position.
- 8.5 General Description
- White powder.
- 8.6 Air & Water Reactions
- Insoluble in water.
- 8.7 Reactivity Profile
- A halogenated amide. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
- 8.8 Hazard
- Moderately toxic, alters DNA by replacing thymine.
- 8.9 Health Hazard
- ACUTE/CHRONIC HAZARDS: When heated to decomposition 5-Bromouracil emits very toxic fumes of bromide ion and NOx.
- 8.10 Fire Hazard
- Flash point data for 5-Bromouracil are not available, but 5-Bromouracil is probably combustible.
- 8.11 Safety Profile
- Moderately toxic by intraperitoneal route. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits very toxic fumes of Brand NOx.
9. Computational chemical data
- Molecular Weight: 190.98300g/mol
- Molecular Formula: C4H3BrN2O2
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 189.93779
- Monoisotopic Mass: 189.93779
- Complexity: 199
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 58.2
- Heavy Atom Count: 9
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcQBjMAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgBQAAABiADBgAQBAALAAACIAAFWUACAAAAAAAAAAIAIAECgAAAAAAAAAAAIByIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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