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+

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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 NO_x.
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.

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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

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6. NMR Spectrum

13C NMR : in DMSO-d6

13C NMR : Predict

1H NMR : 400 MHz in DMSO-d6

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

66-22-8Total: 22 Synthesis Route

65-46-3 360 Suppliers

71-30-7 444 Suppliers

66-22-8 381 Suppliers

Literatures:
Chemistry Letters, , p. 1591 - 1594
Yield: ~52%

58-96-8 359 Suppliers

50-69-1 457 Suppliers

66-22-8 381 Suppliers

Literatures:
Arivett, Brock; Farone, Mary; Masiragani, Ranjith; Burden, Andrew; Judge, Shelby; Osinloye, Adedoyin; Minici, Claudia; Degano, Massimo; Robinson, Matthew; Kline, Paul Biochimica et Biophysica Acta - Proteins and Proteomics, 2014 , vol. 1844, # 3 p. 656 - 662
Yield: null

54-42-2 201 Suppliers

36792-88-8 1 Suppliers

696-07-1 124 Suppliers

66-22-8 381 Suppliers

Literatures:
Pharmazie, , vol. 35, # 10 p. 602 - 604
Yield: null

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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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ALUMINIUM CAN WITH HANDLE AND STOPPER 66-22-8 Dihydro-pyrimidine-2,4-dione Uracil CAS 66-22-8