Barbituric acid
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Barbituric acid
structure -
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CAS No:
67-52-7
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Formula:
C4H4N2O3
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Chemical Name:
Barbituric acid
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Synonyms:
2,4,6(1H,3H,5H)-Pyrimidinetrione;Barbituric acid;2,4,6-Trioxohexahydropyrimidine;Malonylurea;2,4,6-Pyrimidinetriol;Urea,N,N′-(1,3-dioxo-1,3-propanediyl)-;2,4,6-Trihydroxypyrimidine;Pyrimidinetrione;6-Hydroxyuracil;2,4,6-Pyrimidinetrione;Hexahydropyrimidine-2,4,6-trione;1,2,3,4,5,6-Hexahydro-2,4,6-pyrimidinetrione;NSC 7889;1,3-Diazinane-2,4,6-trione;2-Hydroxypyrimidine-4,6(1H,5H)-dione;16564-27-5;20964-57-2;32267-40-6;42910-84-9;51159-18-3;53853-41-1;63896-95-7;117491-80-2;118738-52-6;154254-45-2;158217-19-7;160336-60-7;223674-02-0;253678-06-7;253678-07-8;253678-08-9;408335-37-5;465532-08-5;477705-05-8;678184-94-6;774592-06-2;860760-03-8;888733-51-5;914348-20-2;944357-77-1;1030660-92-4;1175001-15-6;1227251-16-2;1333204-15-1;1351684-07-5;1392108-86-9;1696408-95-3;1802859-89-7;1811546-22-1;1825368-05-5;1888309-80-5;1906914-02-0;2171459-71-3;2258646-20-5
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CAS No:
Description
White crystalline powder. Odorless. Soluble in water and ether, insoluble in water and alcohol. CREAM COLOURED FINE CRYSTALLINE POWDER
DryPowder|Solid
Barbituric acid is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as an allergen and a xenobiotic. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).
Barbituric acid Basic Attributes
128.08600
128.09
224-507-3
WQ92Y2793G
7889
DTXSID8020129
2933520000
Characteristics
75.27000
-0.59990
DryPowder
1.17 g/cm3 @ Temp: 236 °C
248 °C
260ºC
150ºC
1.581
H2O: 142 g/L (20 ºC)
Store in a cool, dry place. Keep from contact with oxidizing materials.
1.50e-08 mmHg
LD50 orally in Rabbit: > 5000 mg/kg
112.69 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Safety Information
1
R36/37/38
S24/25
CP8000000
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (97.8%): 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 160 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Barbituric acid Use and Manufacturing
Barbituric acid is a parent compound of barbiturate drugs. Unsubstituted barbituric acid has no hypnotic properties.
Intermediates
Synthetic dye and pigment manufacturing|2,4,6(1H,3H,5H)-Pyrimidinetrione: ACTIVE
Computed Properties
Molecular Weight:128.09
XLogP3:-1.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:128.02219199
Monoisotopic Mass:128.02219199
Topological Polar Surface Area:75.3
Heavy Atom Count:9
Complexity:168
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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