Thiobarbituric acid (HCID 2723628)

개요

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.

이름 및 식별자

우선 이름: Thiobarbituric acid
IUPAC: 2-sulfanylidene-1,3-diazinane-4,6-dione
현지명: 2-티오바르비투르 산
영어명: 2-Thiobarbituric acid
분자식: C4H4N2O2S
분자량: 144.15

이름 및 동의어

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

이름 더 보기

2-티오바르비투르산2-티오바르비투르산TBA2-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

데이터베이스 식별자

CAS: 504-17-6
PubChem CID: 2723628
DTXSID: DTXSID7060124
ChEMBL: CHEMBL584805
ChEBI: CHEBI:33202
UNII: M1YZW5SS7C
EC Number: 207-985-8
Nikkaji: J12.869D

물성

구조 계산 물성

XLogP: -0.9
극성 표면적: 90.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 171

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Pyrimidines

SpringerMaterials PropertiesCrystal structure

Physical DescriptionOff-white powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 245 °C · 245 °C (dec.)(lit.)
밀도: 1.451 · 1.451 (estimate)
굴절률: 1.769 · 1.7690 (estimate)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 50 g/l · 50g/l 약간 용해됨
산도 계수 (pKa): 3.96 · 3.96±0.20(Predicted)
물리적 상태: 액체
색상: 무색의
수소이온지수(pH): 1.7 · 1.7-1.9 (10g/l, H2O, 20℃)
수용성: 6 g/L · <6g/L(20℃)
BRN: 120663 · 120663
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
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
NIST: 4 · 4,6(1H,5h)-pyrimidinedione, dihydro-2-thioxo-(504-17-6)
EPA: 4 · 4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo- (504-17-6)

화학적 성질

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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 3건

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%)

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: CQ7700000
ridadr: UN 3335
HS 번호: 29335995
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26
기존화학 물질: KE-10756
F 고인화성물질: 13-23
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-: ACTIVE

응용 분야

용도2-Thiobarbituric acid has been used to measure malondialdehyde (MDA) in lipid peroxidation assay.

일반 설명2-Thiobarbituric acid is a molecule made up of heteroatoms: nitrogen, sulphur and oxygen.

제조 방법 · 1건

2-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.

상·하류 제품 정보

상류 원료

하류 제품

2-(methylthio)pyrimidine-4,6-diol 4,6-Dihydroxy-2-methythiopyrimidine 5-푸르푸릴리덴-2-티오바르비투르산

공급사50 곳

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]

추가 설명

정의ChEBI: 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.