1,4-DIHYDRO-2-(메틸티오)-4-OXO-5-피리미딘-카르복실산에틸에스테르
Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate
기본 정보
- CAS
53554-29-3- 표준 SMILES
CCOC(=O)c1cnc(SC)[nH]c1=O- InChIKey
HDIWKNXVBQPJCO-UHFFFAOYSA-N- 분자식
- C8H10N2O3S
- 평균 분자량
- 214.24 g/mol
- 단동위원소 질량
- 214.04121318
이름 및 식별자
- 우선 이름
- Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate
- IUPAC
- ethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
- 현지명
- 1,4-DIHYDRO-2-(메틸티오)-4-OXO-5-피리미딘-카르복실산에틸에스테르
- 영어명
- 1,4-Dihydro-2-(methylthio)-4-oxo-5-pyrimidine-carboxylate acid ethyl ester
- 분자식
- C8H10N2O3S
- 분자량
- 214.24
이름 및 동의어
ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylateRefChem:595430633-406-753554-29-3ethyl 4-hydroxy-2-(methylthio)pyrimidine-5-carboxylateEthyl 2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxylate1,4-DIHYDRO-2-(METHYLTHIO)-4-OXO-5-PYRIMIDINE-CARBOXYLATE ACID ETHYL ESTEREthyl 4-Hydroxy-2-Methylthio-5-Pyrimidinecarboxylate1,4-dihydro-2-(methylthio)-4-oxo-5-pyrimidinecarboxylic acid ethyl esterethyl 2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylateethyl 1,4-dihydro-2-(methylthio)-4-oxopyrimidine-5-carboxylateMFCD03002357
이름 더 보기
1,4-DIHYDRO-2-(메틸티오)-4-OXO-5-피리미딘-카르복실산에틸에스테르4-Hydroxy-2-Methylsulfanyl-pyriMidine-5-carboxylic acid ethyl esterBUTTPARKAvafilImpurity32BUTTPARK 21\07-73RSYY(Apremilast)-4Avanafil Impurity 861,4-Dihydro-2-(methylthio)-4-oxo-51,4-DHYDRO-2-(METHYLTHIO)-4-OXO-5-PYRIMIDINE1,4-Dihydro-2-(methylthio)-4-oxo-5-pyrimidine-4-hydroxy-2-methylthiopyrimidine-5-ethyl formate
ethyl 4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylate1,4-Dihydro-2-(Methylthio)-4-Oxo-5-Pyrimidine-Carboxylic Acid Ethyl EsterNSC 43816GS-5926ethyl 2-(methylsulfanyl)-4-oxo-1,4-dihydropyrimidine-5-carboxylateEthyl 1,4-dihydro-2-(methylthio)-4-oxo-5-pyrimidinecarboxylate4-hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid ethyl esterethyl 2-methylthio-4-oxo-3-hydropyrimidine-5-carboxylate
데이터베이스 식별자
- CAS
53554-29-3- PubChem CID
- 239049
- DTXSID
DTXSID80286103- EC Number
- 633-406-7
- Nikkaji
- J1.499.966C
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 93.1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 323
물리화학적 성질
- 녹는점
- 136 · 136-144°C
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 6.48 · 6.48±0.50(Predicted)
- InChI
- InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11)
- InChIKey
- HDIWKNXVBQPJCO-UHFFFAOYSA-N
- SMILES
- C1(SC)NC(=O)C(C(OCC)=O)=CN=1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 13-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30931
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- HS 번호
- 2933599590
- hazard_code
- Xi
- 위험 등급
- IRRITANT
화학 및 산업
응용 분야
용도1,4-Dihydro-2-methylmercapto-4-oxo-5-pyrimidinecarboxylic acid ethyl ester can be used as several synthetic intermediates and pharmaceutical intermediates, mainly used in laboratory research and development process and pharmaceutical and chemical production process.
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