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5-Nitrouracil structure
5-Nitrouracil structure

5-Nitrouracil

Iupac Name:5-nitro-1H-pyrimidine-2,4-dione
CAS No.:611-08-5
Molecular Weight:157.08432
1. Names and Identifiers
1.1 Name
5-Nitrouracil
1.2 Synonyms

1,2,3,6-Tetrahydro-5-nitro-2,6-dioxopyrimidine 2,4(1H,3H)-Pyrimidinedione, 5-nitro- 2,4-Dihydroxy-5-nitropyrimidin 5-Nitro-2,4(1H,3H)-pyrimidinedione 5-NITRO-2,4-DIHYDROXYPYRIMIDINE 5-NITROPYRIMIDINE-2,4(1H,3H)-DIONE 5-NITROPYRIMIDINE-2,4-DIOL NHCONHCOC(NO 2):CH NITROURACIL NSC 9790 Uracil, 5-nitro-

1.3 CAS No.
611-08-5
1.4 CID
69135
1.5 EINECS(EC#)
210-250-4
1.6 Molecular Formula
C4H3N3O4 (isomer)
1.7 Inchi
InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
1.8 InChkey
TUARVSWVPPVUGS-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
1.10 Isomers Smiles
C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
2. Properties
3.1 Density
1.7
3.1 Melting point
>300℃
3.1 Boiling point
453.3 oC at 760 mmHg
3.1 Refractive index
1.607
3.1 Flash Point
227.9 oC
3.1 Precise Quality
157.01200
3.1 PSA
111.54000
3.1 logP
-0.50540
3.1 Solubility
3.61g/L(25 ºC)
3.2 Appearance
Off-White Solid
3.3 Chemical Properties
Off-White Solid
3.4 Color/Form
White to Yellow Solid
3.5 pKa
5.19±0.10(Predicted)
3.6 Water Solubility
3.61g/L(25 ºC)
3.7 Stability
Stable under normal temperatures and pressures.
3.8 StorageTemp
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
4.1 Purification Methods
The uracil recrystallises in prisms from boiling H2O as the monohydrate and loses H2O on drying in vacuo. [UV: Brown J Chem Soc 3647 1959, Brown J Appl Chem 2 239 1952, Johnson J Am Chem Soc 63 263 1941, Beilstein 24 I 313, 24 II 171, 24 III/IV 1236.] 5-Nitrouracil Preparation Products And Raw materials Preparation Products
4.2 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Hazard Codes
C; F
5.1 Risk Statements
R11
5.1 Safety Statements
S22;S24/25
5.1 WGK Germany
2
5.1 RTECS
UV9104545
5.1 Safety

Hazard Codes:F  ,C
Risk Statements:11-34
11:Highly Flammable 
34:Causes burns 
Safety Statements:22-24/25-45-36/37/39-26-16
22:Do not breathe dust 
24/25:Avoid contact with skin and eyes 
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) 
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
16:Keep away from sources of ignition - No smoking  
WGK Germany:2
RTECS:UV9104545

5.2 Specification

  5-Nitrouracil (CAS NO.611-08-5), its Synonyms are 2,4(1H,3H)-Pyrimidinedione, 5-nitro- ; Uracil, 5-nitro- .

5.3 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3250mg/kg (3250mg/kg)   United States Patent Document. Vol. #3423508,
mouse LD50 parenteral 1950mg/kg (1950mg/kg)   United States Patent Document. Vol. #3423508,

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:157.08432g/mol
  • Molecular Formula:C4H3N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:157.01235559
  • Monoisotopic Mass:157.01235559
  • Complexity:263
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:104
  • Heavy Atom Count:11
  • 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
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