Grundinformationen
- Standard-SMILES
O=C1CC(=O)NC(=S)N1- InChIKey
RVBUGGBMJDPOST-UHFFFAOYSA-N- Summenformel
- C4H4N2O2S
- Durchschnittliche Molmasse
- 144,15 g/mol
- Monoisotopische Masse
- 143,99934837
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Thiobarbituric acid
- IUPAC
- 2-sulfanylidene-1,3-diazinane-4,6-dione
- Lokaler Name
- 2-Thiobarbitursure
- Englischer Name
- 2-Thiobarbituric acid
- Summenformel
- C4H4N2O2S
- Molmasse
- 144.15
Namen und Synonyme
2-THIOBARBITURIC ACID504-17-6Thiobarbituric acidBathyranAustranal2-Mercaptobarbituric acid4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-2-sulfanylidene-1,3-diazinane-4,6-dioneBarbituric acid, 2-thio-Dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione2-Mercapto-4,6-dihydroxypyrimidineM1YZW5SS7C
Weitere Namen anzeigen
TBA2-sulfanylpyriMidine-4,6-diol4,6-DIHYDROXY-2-MERCAPTOPYRIMIDINEusafek-6602-Mercapto-4Thiobarbituric
CHEBI:33202NSC-47332-sulfanylidenedihydropyrimidine-4,6(1H,5H)-dioneDTXSID7060124RefChem:483744DTXCID5040831207-985-82-thioxodihydropyrimidine-4,6(1H,5H)-dione
Datenbank-Bezeichner
- CAS
504-17-6- PubChem CID
- 2723628
- DTXSID
DTXSID7060124- ChEMBL
CHEMBL584805- ChEBI
CHEBI:33202- UNII
- M1YZW5SS7C
- EC Number
- 207-985-8
- Nikkaji
- J12.869D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,9
- Polarare Oberfläche (TPSA)
- 90,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 171
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Pyrimidines
SpringerMaterials PropertiesCrystal structure
Physical DescriptionOff-white powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 245 °C · 245 °C (dec.)(lit.)
- Dichte
- 1.451 · 1.451 (estimate)
- Brechungsindex
- 1.769 · 1.7690 (estimate)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- Löslichkeit
- 50 g/l · 50g/l slightly soluble
- pka
- 3.96 · 3.96±0.20(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless
- PH
- 1.7 · 1.7-1.9 (10g/l, H2O, 20℃)
- Wasserlöslichkeit
- 6 g/L · <6 g/L (20 ºC)
- BRN
- 120663 · 120663
- Stabilität
- Stable. Incompatible with strong oxidizing agents.
- InChI
- 1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
- InChIKey
- RVBUGGBMJDPOST-UHFFFAOYSA-N
- SMILES
- O=C1CC(=O)NC(=S)N1
- CAS Datenbank
- 504 · 504-17-6(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4,6(1H,5h)-pyrimidinedione, dihydro-2-thioxo-(504-17-6)
- EPA chemische Informationen
- 4 · 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo- (504-17-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 5.3% (1 of 19) of reports.
Warning
H315 (94.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 19 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-
REACH registered substance: 2-thiobarbituric acid (EC: 207-985-8)
2-Thiobarbituric acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Terbacil and 5-Diazouracil.
Hazard Classes and CategoriesSkin Irrit. 2 (94.7%)
Sicherheitsdaten
- F
- 13-23
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3335
- hs_code
- 29335995
- RTECS-Nr.
- CQ7700000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-: ACTIVE
Anwendungen
Verwenden2-Thiobarbituric acid has been used to measure malondialdehyde (MDA) in lipid peroxidation assay.
Darstellung
synthetische2-thiobarbituric acid was synthesized by the reaction of diethyl malonate with thiourea. Dissolve thiourea in methanol, add sodium methoxide and diethyl malonate, heat under reflux for 4-5h, then distill under reduced pressure to recover methanol to the end, and add hydrochloric acid to acidify to pH 1-2 after cooling. After standing overnight, thiobarbituric acid crystals were precipitated, filtered, and recrystallized with water to obtain the pure product.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
北京绿百草科技发展有限公司010-61136123 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海瀚香生物科技有限公司177-54423994 17754423994 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
唐山默内德贸易有限公司0315-8309571 15633399667 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
济南健丰化工有限公司0531-88110457; 18954159893
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
北京泰亚杰科技有限公司021-33690831-8001 13552411790;18616022633 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
南京杜莱生物技术有限公司025-84699383-8003;025-846993838003-8003 18013301590 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
潍坊鲁泽新材料有限公司0536-7971999 13583611556 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
Ergänzende Hinweise
DefinitionChEBI: 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.
Zugehörige Reaktionen
18
Verknüpfte Notizen
Wird geladen…