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5-Nitro-2,4(1H,3H)-pyrimidinedione

5-Nitro-2,4(1H,3H)-pyrimidinedione structure

CAS No:
611-08-5
Formula:
C4H3N3O4
Chemical Name:
5-Nitro-2,4(1H,3H)-pyrimidinedione
Synonyms:
2,4(1H,3H)-Pyrimidinedione,5-nitro-;Uracil,5-nitro-;5-Nitro-2,4(1H,3H)-pyrimidinedione;5-Nitrouracil;5-Nitro-2,4-dihydroxypyrimidine;NSC 9790;5-Nitropyrimidine-2,4-diol;5-Nitropyrimidine-2,4(1H,3H)-dione;1,2,3,6-Tetrahydro-5-nitro-2,6-dioxopyrimidine
Categories:
Biochemical Engineering > Nucleoside Drugs

Description

Off-White Solid

5-nitrouracil is a C-nitro compound consisting of uracil having a nitro group at the 5-position. It derives from a uracil.

5-Nitro-2,4(1H,3H)-pyrimidinedione Basic Attributes

Molecular Weight：

157.08

Exact Mass：

157.08

BRN：

10410

EC Number：

210-250-4

NSC Number：

9790

DSSTox ID：

DTXSID2060597

HScode：

2933599090

Characteristics

PSA：

104

XLogP3：

-1

Appearance：

Off-white to pale yellow Crystalline Powder or Needles

Density：

1.9±0.1 g/cm3

Melting Point：

280-285 °C

Boiling Point：

453.3°C at 760 mmHg

Flash Point：

227.9±29.6 °C

Refractive Index：

1.701

Water Solubility：

3.61g/L(25 ºC)

Storage Conditions：

-20°C Freezer

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

11-34

safety instructions：

22-24/25-45-36/37/39-26-16

RTECS Number：

UV9104545

Marks：

F,C

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 92 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

5-nitrouracil

5-Nitro-2,4(1H,3H)-pyrimidinedione Use and Manufacturing

Methods of Manufacturing

Nitric acid solution (5.34 mL, 120 mmol, 70percent solution) was added drop-wise to a concentrated sulfuric acid (19.7 mL, 360 mmol, 98percent solution) during which time the temperature did not exceed 50 °C. Pyrimidine-2, 4(1H, 3H)-dione 5 (7.204 g, 60 mmol) was added in several portions to the stirred solution ensuring the temperature did not exceed 50 °C. The reaction was heated to 55 °C for 3 hours, and then cooled below room temperature and quenched with ice-water (38 mL). The resulting white precipitate was collected by filtration, washed with a small amount of ice water and dried under reduced pressure at 55 °C to yield a white solid 6 (8.658 g, 55.11 mmol, 92percent).m.p. >288 oC decomposition; Rf 0.00 (1/10, ethyl acetate/hexane); IR (ZnSe cell , solid) vmax: 3142-2811 (m, br, O-H/N-H/C-H), 1732 (s, C=O), 1677, 1624 (s, NO2), 1417 (m, C-H), 1356 (m, NO2), 1318 (s, aromatic R2NH/R3N), 1234 (s, -OH), 975, 832 (w, aromatic ring bending); 1H NMR (500 MHz, d6-DMSO): δ 8.84 (1H, s, 6-CH) ppm; 13C NMR (125 MHz, d6-DMSO): δ 155.5 (4-C=O), 149.8 (6-CH), 147.9 (2-C=O), 125.1 (5-CNO2) ppm.

Uses

Enzyme inhibitor.

Manufacturing Info：

2,4(1H,3H)-Pyrimidinedione, 5-nitro-: ACTIVE

Computed Properties

Molecular Weight:157.08
XLogP3:-1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Exact Mass:157.01235559
Monoisotopic Mass:157.01235559
Topological Polar Surface Area:104
Heavy Atom Count:11
Complexity:263
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 5-Nitro-2,4(1H,3H)-pyrimidinedione

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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5-Nitro-2,4(1H,3H)-pyrimidinedione

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