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1,3-Diethyl-2-thiobarbituric acid

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Synonym(s):

1,3-Diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione, 1,3-Diethyldihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione, 1,3-Diethylthiobarbituric acid, N,N′-Diethyl-2-thiobarbituric acid

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About This Item

Empirical Formula (Hill Notation):
C8H12N2O2S
CAS Number:
5217-47-0
Molecular Weight:
200.26
NACRES:
NA.22
PubChem Substance ID:
24849962
UNSPSC Code:
12352100
EC Number:
226-010-7
MDL number:
MFCD00006676
Assay:
99%
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Quality Segment

assay

99%

drug control

regulated under CDSA - not available from Sigma-Aldrich Canada

mp

109-112 °C (lit.)

solubility

1 M NaOH: soluble 50 mg/mL, clear, colorless to light yellow

functional group

thiourea

SMILES string

CCN1C(=O)CC(=O)N(CC)C1=S

InChI

1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3

InChI key

SHBTUGJAKBRBBJ-UHFFFAOYSA-N

Application

1,3-Diethyl-2-thiobarbituric acid (DETBA) was used as coinitiator during the photopolymerization of dental materials. It was used as reagent in electrochemical oxidation of 3,4-dihydroxybenzoic acid to yield benzofuro[2,3-d]pyrimidine derivatives. It was used in DETBA assay for determination of nicotine metabolites in human urine by HPLC.

Pictograms

Skull and crossbones
GHS06

Signal Word

Danger

Hazard Codes

H301,H317

Hazard Classifications

Acute Tox. 3 Oral - Skin Sens. 1

Storage Class

6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

Flash Point (°F)

No data available

Flash Point (°C)

No data available

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