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Barbituric acid structure
Barbituric acid structure

Barbituric acid

Iupac Name:1,3-diazinane-2,4,6-trione
CAS No.: 67-52-7
Molecular Weight:128.08600
Modify Date.: 2022-11-29 06:27
Introduction: It is used for intermediate of organic synthesis raw materials, pharmaceuticals, plastics and dyes. It Is the intermediate of phenobarbital, vitamin B12 and other drugs,it is also used as a polymerization catalyst and the preparation of benzimidazolone-based organic pigments. Also it is used as colorimetric determination of uronic and pentosan reagents. View more+
1. Names and Identifiers
1.1 Name
Barbituric acid
1.2 Synonyms

2(5H)-Pyrimidinone, 4,6-dihydroxy- 2,4,6(1H,3H,5H)-Pyrimidinetrione 2,4,6-Pyrimidinetrione 2,4,6-Trihydroxypyrimidine 2,4,6-Trioxohexahydropyrimidine 4,6-Dihydroxy-2(5H)-pyrimidinone 6-HYDROXYURACIL ARBIBTONE ACID Babituric acid dihydrate Balonylurea acid barbituric BARBITURIC ACID CRYSTALLINE BarbituricAcidGr Barbitursure EINECS 200-658-0 Fluorouracil Related CoMpound A Hydrouracil, 6-hydroxy- LABOTEST-BB LT00891695 MALONYLUREA MFCD00006666 N,N'-MALONYLUREA Pyrimidin-2,4,6(1H,3H,5H)-trion pyrimidine-2,4,6(1H,3H,5H)-trione pyrimidine-2,4,6-trione Pyrimidinetriol T6VMVMV FHJ

1.3 CAS No.
67-52-7
1.4 CID
6211
1.5 EINECS(EC#)
200-658-0; 224-507-3
1.6 Molecular Formula
C4H4N2O3 (isomer)
1.7 Inchi
InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
1.8 InChkey
HNYOPLTXPVRDBG-UHFFFAOYSA-N
1.9 Canonical Smiles
C1C(=O)NC(=O)NC1=O
1.10 Isomers Smiles
C1C(=O)NC(=O)NC1=O
2. Properties
2.1 Density
1.455 g/cm3
2.1 Melting point
248-252°C (dec.)(lit.)
2.1 Boiling point
260℃ (分解)
2.1 Refractive index
1.581
2.1 Flash Point
150°C
2.1 Precise Quality
128.02200
2.1 PSA
75.27000
2.1 logP
-0.59990
2.1 Solubility
11.45g/l
2.2 Λmax
257(H2O)nm
2.3 Appearance
DryPowder
2.4 Storage
Ambient temperatures.
2.5 Chemical Properties
White crystalline powder. Odorless. Soluble in water and ether, insoluble in water and alcohol.
2.6 Color/Form
Light Cream
2.7 Odor
Odorless
2.8 PH
2-3 (50g/l, H2O, 60℃)
2.9 Physical
Solid
2.10 pKa
4.01(at 25℃)
2.11 Water Solubility
H2O: 142 g/L (20 oC)
2.12 Stability
Stable under normal shipping and handling conditions. However, may decompose if heated.
2.13 StorageTemp
Store in a cool, dry place. Keep from contact with oxidizing materials.
3. Use and Manufacturing
3.1 Definition
ChEBI: 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.
3.2 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 124 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 52 of 124 companies. For more detailed information, please visit ECHA C&L website

Of the 4 notification(s) provided by 72 of 124 companies with hazard statement code(s):

H315 (97.22%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (98.61%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (93.06%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
3.3 Purification Methods
Recrystallise it twice from H2O, then dry it for 2 days at 100o. [Beilstein 24 III/IV 1873.] Barbituric acid Preparation Products And Raw materials Preparation Products
3.4 Usage
It is used for intermediate of organic synthesis raw materials, pharmaceuticals, plastics and dyes. It Is the intermediate of phenobarbital, vitamin B12 and other drugs,it is also used as a polymerization catalyst and the preparation of benzimidazolone-based organic pigments. Also it is used as colorimetric determination of uronic and pentosan reagents.
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Hazard Declaration
H315
4.1 RIDADR
25kgs
4.1 Caution Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
4.1 WGK Germany
1
4.1 RTECS
CP8000000
4.1 Safety

Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 1
RTECS: CP8000000
HS Code: 29335200

4.2 Specification

? Barbituric acid ,?its cas register number is 67-52-7. It also can be called?2,4,6(1H,3H,5H)-Pyrimidinetrione ; 2,4,6-Pyrimidinetriol ; 2,4,6-Pyrimidinetrione ; 2,4,6-Trihydroxypyrimidine ; 2,4,6-Trioxohexahydropyrimidine ; 6-Hydroxyuracil ;
?Hydrouracil, 6-hydroxy- ; Malonylurea? ; Pyrimidinetriol ; Pyrimidinetrione ; Urea, N,N'-(1,3-dioxo-1,3-propanediyl)- . Barbituric acid (CAS NO.67-52-7) is a?cream coloured fine crystalline powder.

4.3 Toxicity
LD50 orally in Rabbit: > 5000 mg/kg
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

8. Other Information
8.0 Collision Cross Section
112.69 ?2 [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
8.1 Mesh Entry Terms
barbiturate
8.2 Manufacturing Info
Synthetic dye and pigment manufacturing|2,4,6(1H,3H,5H)-Pyrimidinetrione: ACTIVE
8.3 Usage
Barbituric acid is widely used in the manufacturing of plastics, textiles, polymers and pharmaceuticals. It is an active ingredient in the production of Vitamin B2. It is a strong acid in an aqueous medium with an active methylene group involved Knoevenegal condensation. It is used as precursor for the preparation of 5-arylidene barbituric acid by reacting with aromatic aldehyde. It is also used in electrochemical oxidation of iodine using cyclic voltammetry and controlled potential coulometry.
9. Computational chemical data
  • Molecular Weight: 128.08600g/mol
  • Molecular Formula: C4H4N2O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 128.02219199
  • Monoisotopic Mass: 128.02219199
  • Complexity: 168
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 75.3
  • Heavy Atom Count: 9
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACACBgAABAALAAAAIAAEQEAAAAAAAAAAAAAEAAACAAAgIQAAEAAAIFSIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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