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Home> Encyclopedia >Dyestuff Intermediates>Pharmaceutical Intermediates>Organic Intermediate
6-Chloro-3-methyluracil structure
6-Chloro-3-methyluracil structure

6-Chloro-3-methyluracil

Iupac Name:6-chloro-3-methyl-1H-pyrimidine-2,4-dione
CAS No.: 4318-56-3
Molecular Weight:160.557
Modify Date.: 2022-11-25 00:54
Introduction: 6-Chloro-3-methyluracil have been used in the synthesis of antibacterial agents as inhibitors of Helicobacter pylori glutamate racemase. 6-Chloro-3-methyluracilSupplier View more+
1. Names and Identifiers
1.1 Name
6-Chloro-3-methyluracil
1.2 Synonyms

2,4(1H,3H)-Pyrimidinedione, 6-chloro-3-methyl- 3-METHYL-6-CHLOROURACI 3-METHYL-6-CHLOROURACIL 6-Chloro-2-hydroxy-3-methylpyrimidin-4(3H)-one 6-Chloro-3-dimethyl uracil 6-chloro-3-methyl-2,4(1H,3H)-pyrimidinedione 6-chloro-3-methylpyrimidine-2,4(1H,3H)-dione 6-Chloro-3-methylpyrimidine-2,4-dione 6-CHLORO-3-METHYLURACIL 6-Chloro-3-Methyuracil NSC 55976 Uracil, 6-chloro-3-methyl-

1.3 CAS No.
4318-56-3
1.4 CID
96141
1.5 EINECS(EC#)
610-113-2
1.6 Molecular Formula
C5H5ClN2O2 (isomer)
1.7 Inchi
InChI=1S/C5H5ClN2O2/c1-8-4(9)2-3(6)7-5(8)10/h2H,1H3,(H,7,10)
1.8 InChkey
SGLXGFAZAARYJY-UHFFFAOYSA-N
1.9 Canonical Smiles
CN1C(=O)C=C(NC1=O)Cl
1.10 Isomers Smiles
CN1C(=O)C=C(NC1=O)Cl
2. Properties
2.1 Density
1.51
2.1 Melting point
278-280℃ (dec.)
2.1 Boiling point
268.7 °Cat760mmHg
2.1 Refractive index
1.58 
2.1 Flash Point
268.7 °Cat760mmHg
2.1 Precise Quality
160.00400
2.1 PSA
54.86000
2.1 logP
-0.27300
2.1 Appearance
White powder
2.2 Chemical Properties
White solid
2.3 pKa
7.16±0.40(Predicted)
3. Use and Manufacturing
3.1 Methods of Manufacturing
Water (2.7 mL) is added dropwise to a suspension of 1 -methylpyrimidine-2, 4, 6(lH, 3//, 5H)-trione (14.2 g, 100 mol) in POCl(b) 6-Chloro-3-methylpyrimidine-2, 4(l/J, 3H)-dioneWater (2.7 mL) is added dropwise to a suspension of 1-methylpyrimidine- 2, 4, 6(lH, 3H, 5No.)-trione (14.2 g, 100 mol) in POClWater (2.7 mL) is added dropwise to a suspension of 1-methylpyrimidine-2, 4, 6(lH, 3H, 5H)-trione (14.2 g, 100 mol) in POCl1-methylpyrimidine-2, 4, 6-trione (80 g, 0.564 mol), Phosphorus oxychloride 400g, Cooling to 0°C, Control temperature is 05°C, stir for 0.5h, Warming to 60 °C reaction 1h.The excess phosphorus oxychloride is distilled off under reduced pressure.Cool down to 05°CAdded to 200 mL of methanol, Stirred for 1 h.Suction filtrationwashing, Dry to light yellow powder 3-methyl-6-chlorouracil 63.4g, yield70percent
3.2 Usage
6-Chloro-3-methyluracil have been used in the synthesis of antibacterial agents as inhibitors of Helicobacter pylori glutamate racemase. 6-Chloro-3-methyluracilSupplier
4. Safety and Handling
4.1 Symbol
GHS07;
4.1 Hazard Codes
Xi
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36
4.1 Hazard Declaration
H315; H319; H335
4.1 RIDADR
UN 1992
4.1 Caution Statement
P261; P305 + P351 + P338
4.1 WGK Germany
3
4.1 Safety

Hazard Codes: IrritantXi
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.
RIDADR: UN 1992
Hazard Note: Irritant

4.2 Specification

 2,4(1H,3H)-Pyrimidinedione,6-chloro-3-methyl- , its cas register number is 4318-56-3. It also can be called 6-Chloro-3-methyluracil ; 6-Chloro-3-methylpyrimidine-2,4(1H,3H)-dione ; and 3-Methyl-6-chlorouracil .

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

9. Computational chemical data
  • Molecular Weight: 160.557g/mol
  • Molecular Formula: C5H5ClN2O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0
  • Exact Mass: 160.0039551
  • Monoisotopic Mass: 160.0039551
  • Complexity: 224
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 49.4
  • Heavy Atom Count: 10
  • 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: AAADcYBjMAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgIQAAAACAKBgAQDAAPAAACIACFSUACAAAAAAgAAAAAIAECAAAAAAAAAAAAIByIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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