3D Mol Similar

6-Chlorouracil

: Iupac Name：6-chloro-1H-pyrimidine-2,4-dione; CAS No.: 4270-27-3; Molecular Weight：146.53182; Modify Date.: 2022-11-25 01:17; Introduction: 6-Chlorouracil acts as an inhibitor of yeast alcohol dehydrogenase (ADH-H). 6-Chlorouracil is a potential inhibitor of DNA repair glycosylases. 6-ChlorouracilSupplier View more+

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1. Names and Identifiers

: 1.1 Name; 6-Chlorouracil; 1.2 Synonyms; 2,4(1H,3H)-Pyrimidinedione, 6-chloro- 2,4(1H,3H)-Pyrimidinedione, 6-chloro- (9CI) 4-Chloro-2,6-dihydroxypyrimidine 4-Chloro-2,6-dihydroxypyrimidine, 6-Chloro-2,4-dihydroxypyrimidine, 6-Chlorouracil 4-Chlorouracil 6-chloro-1,2,3,4-tetrahydropyriMidine-2,4-dione 6-chloro-1H-pyrimidine-2,4-dione 6-Chloro-2,4(1H,3H)-pyrimidinedione 6-Chloro-2,4-dihydroxypyrimidine 6-Chloro-2,4-pyrimidinediol 6-Chloropyrimidine-2,4(1H,3H)-dione 6-Chloropyrimidine-2,4-dione Chlorouracil NSC 210419 NSC 43265 Tragliptin Starter 1 Impurity 4 Uracil, 6-chloro-; View all

1.3 CAS No.: 4270-27-3

1.4 CID: 73272

1.5 EINECS(EC#): 224-258-0

1.6 Molecular Formula: C4H3ClN2O2 (isomer)

1.7 Inchi: InChI=1S/C4H3ClN2O2/c5-2-1-3(8)7-4(9)6-2/h1H,(H2,6,7,8,9)

1.8 InChIkey: PKUFNWPSFCOSLU-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(NC(=O)NC1=O)Cl

1.10 Isomers Smiles: C1=C(NC(=O)NC1=O)Cl

2. Properties

2.1 Density: 1.61

2.1 Melting point: 290-295oC

2.1 Boiling point: 300oC

2.1 Refractive index: 1.635

2.1 Flash Point: oC

2.1 Precise Quality: 145.98800

2.1 PSA: 65.72000

2.1 logP: -0.28340

2.1 Solubility: Soluble in Ammonium Hydroxide

2.2 Appearance: White powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: White to off-white powder

2.5 pKa: 6.24±0.10(Predicted)

2.6 Water Solubility: 4.885g/L(25 oC)

3. Use and Manufacturing

3.1 Usage: 6-Chlorouracil acts as an inhibitor of yeast alcohol dehydrogenase (ADH-H). 6-Chlorouracil is a potential inhibitor of DNA repair glycosylases. 6-ChlorouracilSupplier

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 Safety: Safety Information of 6-Chlorouracil (CAS NO.4720-27-3):
Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany: 3
Hazard Note: Irritant

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

4270-27-3Total: 3 Synthesis Route

67-52-7 228 Suppliers

4270-27-3 150 Suppliers

Literatures:
Todorovic, Nick; Giacomelli, Andrew; Hassell, John A.; Frampton, Christopher S.; Capretta, Alfredo Tetrahedron Letters, 2010 , vol. 51, # 46 p. 6037 - 6040
Yield: null

3764-01-0 165 Suppliers

4270-27-3 150 Suppliers

Literatures:
Raoof, Ali; Depledge, Paul; Hamilton, Niall M.; Hamilton, Nicola S.; Hitchin, James R.; Hopkins, Gemma V.; Jordan, Allan M.; Maguire, Laura A.; McGonagle, Alison E.; Mould, Daniel P.; Rushbrooke, Mathew; Small, Helen F.; Smith, Kate M.; Thomson, Graeme J.; Turlais, Fabrice; Waddell, Ian D.; Waszkowycz, Bohdan; Watson, Amanda J.; Ogilvie, Donald J. Journal of Medicinal Chemistry, 2013 , vol. 56, # 16 p. 6352 - 6370
Yield: ~96%

6320-15-6 39 Suppliers

4270-27-3 150 Suppliers

Literatures:
Iwata, Masaki; Bruice, Thomas C.; Carrell, H. L.; Glusker, Jenny P, Journal of the American Chemical Society, 1980 , vol. 102, # 15 p. 5036 - 5044
Yield: ~41%

8. Precursor and Product

precursor:

3764-01-0

6320-15-6

67-52-7

product :

21333-00-6

21416-58-0

31737-09-4

21333-17-5

873-83-6

21332-92-3

72255-69-7

7269-03-6

105147-86-2

6972-27-6

72255-56-2

72255-48-2

6630-30-4

72255-61-9

34284-87-2

72255-65-3

28484-86-8

21332-98-9

72255-55-1

72255-63-1

15422-05-6

4269-94-7

6972-74-3

21428-20-6

View all

9. Other Information

9.0 Usage: Chlorouracil (4-Chlorouracil; 6-Chlorouracil) is a halogenated uracil that is useful in studies of the effects of halogenation on nucleic acid base-pair stability and alkali metal ion affinity. Reaction of 6-chlorouracil with 4-(dimethylamino)pyridine, 4-methylpyridine, and pyridin-4-yl-morpholine yielded pyridinium-substituted uracils as chlorides which were converted into pyridinium uracilates by deprotonation. These heterocyclic mesomeric betaines are cross-conjugated and thus possess separate cationic (pyridinium) and anionic (uracilate) moieties. Calculations and X-ray single crystal analyses may be used to characterize these systems and to compare the salts with the betaines.

10. Computational chemical data

Molecular Weight: 146.53182g/mol
Molecular Formula: C₄H₃ClN₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 145.9883050
Monoisotopic Mass: 145.9883050
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: AAADcQBjMAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgIQAAAACAKBgAABAALAAACIACFSUACAAAAAAgAAAAAAAECAAAAAAAAAAAAIFSIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

How is 6-Chlorouracil synthesized for the production of Aglytin? Jan 30 2023
Background and Overview 6-Chlorouracil is a key starting material for the synthesis of Aglytin, also known as Phenylacetic Aglytin, which is primarily used for the treatment of type II diabetes. This ..

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13. Realated Product Infomation

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