CAS 611-08-5 5-Nitrouracil (HCID 69135)

Overview

5-nitrouracil is a C-nitro compound consisting of uracil having a nitro group at the 5-position. It is functionally related to a uracil.

Names & identifiers

Preferred name: 5-Nitrouracil
IUPAC: 5-nitro-1H-pyrimidine-2,4-dione
English name: 5-Nitrouracil
Molecular formula: C4H3N3O4
Molecular weight: 157.08

Names & synonyms

5-Nitrouracil611-08-55-nitropyrimidine-2,4(1H,3H)-dioneUracil, 5-nitro-2,4(1H,3H)-Pyrimidinedione, 5-nitro-5-Nitro-2,4(1H,3H)-pyrimidinedioneCHEBI:60763DTXSID2060597NSC-9790R2RVD37G8QRefChem:537469DTXCID4042961

Show more names

NSC 9790NITROURACIL5-Nitrouyacil5-Nitro-1H-pyr5-Nitrouracil>5-Nitrouracil 98%

210-250-42,4-Dihydroxy-5-nitropyrimidine5-nitropyrimidine-2,4-diol5-nitro-1H-pyrimidine-2,4-dione5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dioneMFCD00006021SCHEMBL190925NSC9790

Database identifiers

CAS: 611-08-5
PubChem CID: 69135
DTXSID: DTXSID2060597
ChEMBL: CHEMBL323780
ChEBI: CHEBI:60763
UNII: R2RVD37G8Q
EC Number: 210-250-4
Nikkaji: J1.522.742G、J27.921H

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 104 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 263

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 300 °C · >300 °C(lit.)
Boiling point: 281.7 °C · 281.7°C (rough estimate)
Density: 1.8278 · 1.8278 (rough estimate)
refractive index: 1.5 · 1.5000 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: DMSO, Water
form: Crystalline Powder or Needles
pka: 5.19 · 5.19±0.10(Predicted)
color: Off-white to pale yellow
Water Solubility: 3.61 g/L · 3.61g/L(25 ºC)
BRN: 10410 · 10410
InChI: InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
InChIKey: TUARVSWVPPVUGS-UHFFFAOYSA-N
SMILES: C1(=O)NC=C([N+]([O-])=O)C(=O)N1
CAS DataBase Reference: 611 · 611-08-5(CAS DataBase Reference)
EPA Substance Registry System: 5 · 5-Nitrouracil (611-08-5)
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: F,C
Risk Statements: 11 · 11-34
Safety Statements: 22 · 22-24/25-45-36/37/39-26-16
WGK Germany: 2 · 2
RTECS: 9104545 · UV9104545
TSCA: TSCA listed
HS Code: 29335990 · 29335990
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 31 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 2
tsca: TSCA listed
rtecs: UV9104545
hs_code: 29335990
risk_code: 11-34
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: F,C
safety_code: 22-24/25-45-36/37/39-26-16
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264b-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501c

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 5-nitro-: ACTIVE

Applications

Uses5-Nitrouracil is a compound useful in organic synthesis.

Uses5-Nitrouracil (cas# 611-08-5) is a compound useful in organic synthesis.

Upstream & downstream products

Upstream raw materials

Uracil

Downstream products

2-Chloro-4,5-diaminopyrimidine 2-METHOXY-5-NITROPYRIMIDIN-4-AMINE 2,4-Dichloro-5-nitropyrimidine 2-CHLORO-5-NITROPYRIMIDIN-4-AMINE 5-Aminouracil 2,4,5-TRIHYDROXYPYRIMIDINE

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

北京华美互利生物化工010-56205725 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

Additional notes

DefinitionChEBI: 5-nitrouracil is a C-nitro compound consisting of uracil having a nitro group at the 5-position. It is functionally related to a uracil.