1,3-Diethyldihydro-2-thioxopyrimidin-4,6(1H,5H)-dion
1,3-Diethyl-2-thiobarbituric acid
Grundinformationen
- CAS
5217-47-0- Standard-SMILES
CCN1C(=O)CC(=O)N(CC)C1=S- InChIKey
SHBTUGJAKBRBBJ-UHFFFAOYSA-N- Summenformel
- C8H12N2O2S
- Durchschnittliche Molmasse
- 200,26 g/mol
- Monoisotopische Masse
- 200,0619488
Namen und Bezeichner
- Bevorzugter Name
- 1,3-Diethyl-2-thiobarbituric acid
- IUPAC
- 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
- Lokaler Name
- 1,3-Diethyldihydro-2-thioxopyrimidin-4,6(1H,5H)-dion
- Englischer Name
- 1,3-Diethyl-2-thiobarbituric acid
- Summenformel
- C8H12N2O2S
- Molmasse
- 200.26
Namen und Synonyme
1,3-Diethyl-2-thiobarbituric acid5217-47-0N,N'-Diethyl-2-thiobarbituric acidBarbituric acid, 1,3-diethyl-2-thio-BXB40M6A7WNSC-158284DTXSID0022222RefChem:4143821,3-DETBDTXCID002222226-010-71,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
Weitere Namen anzeigen
THIOBARBITALLABOTEST-BB LT000534561,3-Diethylthiobarbituric acid.1,3-DIETHYL-2-THIOBARBITURIC ACID 99%1,3-Diethyl-2-thiobarbituric acid,99%1-3-DIETHYL-2-THIOBARBITURIC ACID*CRYSTA LLINE2-Thioxo-1,3-diethylhexahydropyrimidine-4,6-dione5h)-pyrimidinedione,1,3-diethyldihydro-2-thioxo-6(1h
1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione1,3-Diethylthiobarbituric acidN,N'-Diethylthiobarbituric acidUNII-BXB40M6A7WEINECS 226-010-7MFCD00006676NSC 1582841,3-Diethyldihydro-2-thioxopyrimidine-4,6(1H,5H)-dione
Datenbank-Bezeichner
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 72,7 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 241
Physikochemische Eigenschaften
- Schmelzpunkt
- 109 · 109-112 °C (lit.)
- Siedepunkt
- 273.4 · 273.4±23.0 °C(Predicted)
- Dichte
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- storage temp.
- Hormones
- Löslichkeit
- 1 M · 1 M NaOH: soluble50mg/mL, clear, colorless to light yellow
- pka
- 5.48 · 5.48±0.20(Predicted)
- InChI
- 1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3
- InChIKey
- SHBTUGJAKBRBBJ-UHFFFAOYSA-N
- SMILES
- CCN1C(=O)CC(=O)N(CC)C1=S
- CAS Datenbank
- 5217 · 5217-47-0(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · 1,3-Diethyl-2-thiobarbituric acid (5217-47-0)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Skin Sens. 1 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 29335400
- risk_code
- 25-43
- hazard_code
- T
- safety_code
- 24/25-22-45-36/37
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralSkin Sens. 1
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information4,6(1H,5H)-Pyrimidinedione, 1,3-diethyldihydro-2-thioxo-: ACTIVE
Anwendungen
Verwenden1,3-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.
Anbieter51 Anbieter
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
武汉贺景行生物科技有限公司027-13277920701 13277920701 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
安徽合诺生物科技有限公司0555-2761852
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）
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