5,5-Dibromobarbituric acid

HCID 94877

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Basic information

CAS: 511-67-1
Standard SMILES: O=C1NC(=O)C(Br)(Br)C(=O)N1
InChIKey: AMATXUCYHHHHHB-UHFFFAOYSA-N
Molecular formula: C4H2Br2N2O3
Average molar mass: 285.879 g/mol
Monoisotopic mass: 283.84321612

Names & identifiers

Preferred name: 5,5-Dibromobarbituric acid
IUPAC: 5,5-Dibromo-1,3-diazinane-2,4,6-trione
English name: 5,5-Dibromobarbituric acid
Molecular formula: C4H2Br2N2O3
Molecular weight: 285.88

Names & synonyms

Dibromin5,5-Dibromobarbituric acid5,5-Di BroMo Barbutyric AcidBarbituric acid, 5,5-dibromo-5,5-Dibromobarbituric acid 97%5,5-Dibromobarbituric acid5,5-Dibromobarbituric acid, 95%5,5-DibroMo-pyriMidine-2,4,6-trione5,5-dibromo-1,3-diazinane-2,4,6-trione5,5-Dibromohexahydropyrimidine-2,4,6-trione

Database identifiers

CAS: 511-67-1
PubChem CID: 94877
DTXSID: DTXSID20199107
UNII: U99FBF9695
EC Number: 208-131-7
Nikkaji: J4.506C

Properties

Physicochemical properties

Melting point: 240 · 240-242 °C(lit.)
Density: 2.5685 · 2.5685 (rough estimate)
refractive index: 1.622 · 1.6220 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
solubility: DMSO (Sparingly)
form: Solid
pka: 5.68 · pKa 5.68±0.02(H2O t=25.0±0.02 I=0.00)(Approximate)
color: Pale Beige to Light Orange
Stability: Moisture Sensitive
InChI: InChI=1S/C4H2Br2N2O3/c5-4(6)1(9)7-3(11)8-2(4)10/h(H2,7,8,9,10,11)
InChIKey: AMATXUCYHHHHHB-UHFFFAOYSA-N
SMILES: C1(=O)NC(=O)C(Br)(Br)C(=O)N1
FDA UNII: 99 FBF9695 · U99FBF9695
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2933599590 · 2933599590
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B

Safety & regulation

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 2933599590
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications

Uses5,5-Dibromobarbituric acid was used in the synthesis of condensed pteridine system by undergoing condensation with 4,5-diamino-pyrimidines in the presence of pyridine.