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기본 정보
- CAS
5217-47-0- 표준 SMILES
CCN1C(=O)CC(=O)N(CC)C1=S- InChIKey
SHBTUGJAKBRBBJ-UHFFFAOYSA-N- 분자식
- C8H12N2O2S
- 평균 분자량
- 200.26 g/mol
- 단동위원소 질량
- 200.0619488
이름 및 식별자
- 우선 이름
- 1,3-Diethyl-2-thiobarbituric acid
- IUPAC
- 1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
- 현지명
- 1,3-디에틸-2-티오바르비투르산
- 영어명
- 1,3-Diethyl-2-thiobarbituric acid
- 분자식
- C8H12N2O2S
- 분자량
- 200.26
이름 및 동의어
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
이름 더 보기
1,3-디에틸-2-티오바르비투르산THIOBARBITALLABOTEST-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
데이터베이스 식별자
- CAS
5217-47-0- PubChem CID
- 78890
- DTXSID
DTXSID0022222- ChEMBL
CHEMBL2136061- UNII
- BXB40M6A7W
- EC Number
- 226-010-7
- Nikkaji
- J68.143A
물성
구조 계산 물성보충 중
- XLogP
- 0.5
- 극성 표면적
- 72.7 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 241
물리화학적 성질
- 녹는점
- 109 · 109-112 °C (lit.)
- 끓는 점
- 273.4 · 273.4±23.0 °C(Predicted)
- 밀도
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- 저장 조건
- Hormones
- 용해도
- 1 M · 1 M NaOH: 용해성50mg/mL, 투명, 무색~연황색
- 산도 계수 (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
- EPA
- 1 · 1,3-Diethyl-2-thiobarbituric acid (5217-47-0)
화학적 성질
off-white powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Skin Sens. 1 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2811 6.1 / PGIII
- HS 번호
- 29335400
- risk_code
- 25-43
- hazard_code
- T
- safety_code
- 24/25-22-45-36/37
- Hazard Classifications
- Acute Tox. 3 OralSkin Sens. 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
용도 및 제조
General Manufacturing Information4,6(1H,5H)-Pyrimidinedione, 1,3-diethyldihydro-2-thioxo-: ACTIVE
응용 분야
용도1,3-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.
공급사51 곳
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）021-58432009 400-005-6266 · [email protected]
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