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2-Thiobarbituric acid

2-Thiobarbituric acid structure

CAS No:
504-17-6
Formula:
C4H4N2O2S
Chemical Name:
2-Thiobarbituric acid
Synonyms:
6(1H,5H)-Pyrimidinedione,dihydro-2-thioxo-4;austranal;bathyran;Dihydro-2-thioxo-4,6-(1H,5H)-pyrimidinedione;dihydro-2-thioxo-4,6(1h,5h)-pyrimidinedione;Mealonylthiourea;Thiobarbituicacid;Thiobarbituric
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

Off-White to Yellow Powder

2-thiobarbituric acid is a barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur. It has a role as a reagent and an allergen.

Off-White to Yellow Powder. soluble in hot water, alcohol, ether, alkali and sodium carbonate solution, slightly soluble in water.

2-Thiobarbituric acid is a molecule made up of heteroatoms: nitrogen, sulphur and oxygen.

Crystallise it from water. [Beilstein 24 H 476, 24 I 414, 24 II 275, 24 III/IV 1884.]

2-Thiobarbituric acid Basic Attributes

Molecular Weight：

144.15

Exact Mass：

144.15

BRN：

120663

EC Number：

207-985-8

UNII：

M1YZW5SS7C

NSC Number：

4733

TSCA：

TSCA listed

DSSTox ID：

DTXSID7060124

Color/Form：

Clear colorless

HScode：

29335995

Characteristics

PSA：

90.3

XLogP3：

-0.9

Appearance：

Clear colorless Liquid

Density：

1.451 (estimate)

Melting Point：

245 °C (dec.)(lit.)

Boiling Point：

463.4ºC at 760 mmHg

Flash Point：

234ºC

Refractive Index：

1.7690 (estimate)

Water Solubility：

<6 g/L (20 ºC)

Storage Conditions：

Controlled Substance, -20°C Freezer

Vapor Pressure：

2.00e-08 mmHg

PH：

1.7-1.9 (10g/l, H2O, 20℃)

PKA：

3.96±0.20(Predicted)

Critical Temperature & Pressure：

Inert atmosphere,2-8°C

Safety Information

Transport codes：

UN 3335

wgk germany：

hazard class code：

safety instructions：

22-24/25-37/39-26

RTECS Number：

CQ7700000

Marks：

Stability/Shelf Life：

Stable. Incompatible with strong oxidizing agents.

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：

36/37/38

RIDADR：

UN 3335

Drug Information

MeSH Entry Terms：

2-mercaptobarbituric acid

2-Thiobarbituric acid Use and Manufacturing

Methods of Manufacturing

From the reaction of diethyl malonate and thiourea. Dissolve thiourea in methanol, add sodium methoxide and diethyl malonate, heat to reflux for 4-5h, then distill under reduced pressure to recover methanol to the end, add hydrochloric acid after cooling to acidify to pH 1-2. After standing overnight, thiobarbituric acid crystals were precipitated, filtered, and recrystallized with water to obtain pure products.

Uses

Used to quantitate lipopolysaccharides, carrageenan, and sialic acids.Used to detect lipid hydroperoxides and lipid oxidation.CONTROLLED SUBSTANCE

2-Thiobarbituric acid has been used to measure malondialdehyde (MDA) in lipid peroxidation assay.

Manufacturing Info：

4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-: ACTIVE

Computed Properties

Molecular Weight:144.15
XLogP3:-0.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:143.99934855
Monoisotopic Mass:143.99934855
Topological Polar Surface Area:90.3
Heavy Atom Count:9
Complexity:171
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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