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Home> Encyclopedia >Pharmaceutical Intermediates>Laboratory Chemicals>Pharmaceutical
Uracil structure
Uracil structure

Uracil

Iupac Name:1H-pyrimidine-2,4-dione
CAS No.: 66-22-8
Molecular Weight:112.08676
Modify Date.: 2022-11-10 17:48
Introduction: For biochemical research, drugs synthesis; being used as pharmaceutical intermediates, also used in organic synthesis View more+
1. Names and Identifiers
1.1 Name
Uracil
1.2 Synonyms

1,2,3,4-Tetrahydropyrimidine-2,4-dione 2,4(1H,3H)-Pyrimidinedione 2,4-Pyrimidinediol 2,6-Dihydroxypyrimidine 4-Hydroxyuracil ALUMINIUM CAN WITH HANDLE AND STOPPER COATED SAFETY BOTTLE 2,5LWITHOUT CAP ISO hybarx Uracyl

1.3 CAS No.
66-22-8
1.4 CID
1174
1.5 EINECS(EC#)
200-621-9
1.6 Molecular Formula
C4H4N2O2 (isomer)
1.7 Inchi
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
1.8 InChkey
ISAKRJDGNUQOIC-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CNC(=O)NC1=O
1.10 Isomers Smiles
C1=CNC(=O)NC1=O
2. Properties
2.1 Density
1.321 g/cm43
2.1 Melting point
335℃
2.1 Refractive index
1.501
2.1 Flash Point
220.2 °C
2.1 Precise Quality
112.02700
2.1 PSA
65.72000
2.1 logP
-0.93680
2.1 Appearance
fine off-white crystalline powder
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
Crystalline needles.Soluble in hot water, ammonium hydroxide, and other alkalies; insoluble in alcohol and ether.
2.4 Color/Form
Powder
2.5 pKa
9.45(at 25℃)
2.6 Water Solubility
SOLUBLE IN HOT WATER
2.7 Stability
Stable. Incompatible with strong oxidizing agents.
2.8 StorageTemp
Keep tightly closed. Keep away from heat, sparks, and open flame.
3. Use and Manufacturing
3.1 Definition
A nitrogenous base thatis found in RNA, replacing the thymine ofDNA. It has a pyrimidine ring structure.
3.2 Produe Method
It is produced through the reaction of malate, sulfuric acid and urea.
3.3 Purification Methods
Uracil crystallises from water (m 339-341o) and m 338o after sublimation in high vacuum. Its solubility in H2O at 20o is 1g/300mL. [Beilstein 24 H 312, 24 I 312, 24 II 169, 24 III/IV 1193.] Uracil Preparation Products And Raw materials Preparation Products
3.4 Usage
For biochemical research, drugs synthesis; being used as pharmaceutical intermediates, also used in organic synthesis
4. Safety and Handling
4.1 Hazard Codes
Xi
4.1 Safety Statements
S24/25
4.1 Packing Group
I
4.1 Hazard Class
4.2
4.1 RIDADR
HAZARD
4.1 Safety Profile
Moderately toxic byintraperitoneal route. An experimentalteratogen. Experimental reproductiveeffects. Questionable carcinogen withexperimental tumorigenic data. Mutationdata reported. When heated todecomposition it emits toxic fumes of NOx.
4.2 WGK Germany
2
4.2 RTECS
YQ8650000
4.2 Report

EPA Genetic Toxicology Program. Reported in EPA TSCA Inventory.

4.3 Safety

Moderately toxic by intraperitoneal route. An experimental teratogen. Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Hazard Codes of Uracil (CAS NO.66-22-8):?Xi
WGK Germany:?2
Safety Statements:?22-24/25?
S22: Do not breathe dust.?
S24/25: Avoid contact with skin and eyes.

4.4 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 5gm/kg (5000mg/kg) ? Medicamentos de Actualidad. Vol. 21, Pg. 125, 1985.
mouse LD50 intraperitoneal 1513mg/kg (1513mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Journal of Pharmacology and Experimental Therapeutics. Vol. 207, Pg. 504, 1978.
mouse LD50 oral > 8gm/kg (8000mg/kg) ? Oyo Yakuri. Pharmacometrics. Vol. 20, Pg. 1009, 1980.
rabbit LD50 oral > 10gm/kg (10000mg/kg) ? Medicamentos de Actualidad. Vol. 21, Pg. 125, 1985.
rat LD50 oral > 6gm/kg (6000mg/kg) ? Medicamentos de Actualidad. Vol. 21, Pg. 125, 1985.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Usage
Uracil is produced by hydrolysis of nucleic acid and used in biochemical research. It serves as a allosteric regulator and coenzyme for reactions in the human body and in plants. It reacts with fluorine to get 5-fluorouracil, which is an anticancer drug. Further, it is used in drug delivery and in pharmaceuticals. In addition to this, it is used in the synthesis of caffeine and in the determination of microbial contamination of tomatoes.
9. Computational chemical data
  • Molecular Weight: 112.08676g/mol
  • Molecular Formula: C4H4N2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 112.027277375
  • Monoisotopic Mass: 112.027277375
  • Complexity: 161
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 58.2
  • Heavy Atom Count: 8
  • 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: AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACADBgAQBAALAAACIACFWUACAAAAAAgAIAIAIAECAAAAAAAAAAAAIFyIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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