기본 정보
- CAS
4786-52-1- 표준 SMILES
CCOC(=O)c1cnc[nH]c1=O- InChIKey
PLMIZYMXBHSARX-UHFFFAOYSA-N- 분자식
- C7H8N2O3
- 평균 분자량
- 168.15 g/mol
- 단동위원소 질량
- 168.05349212
이름 및 식별자
- 우선 이름
- 6-Oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester
- IUPAC
- ethyl 6-oxo-1H-pyrimidine-5-carboxylate
- 영어명
- Ethyl 4-hydroxypyrimidine-5-carboxylate
- 분자식
- C7H8N2O3
- 분자량
- 168.15
이름 및 동의어
6-Oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl esterRefChem:544207838-072-8ethyl 4-hydroxypyrimidine-5-carboxylate4786-52-171133-20-5ethyl 6-oxo-1,6-dihydropyrimidine-5-carboxylate5-Pyrimidinecarboxylic acid, 4-hydroxy-, ethyl esterEthyl 4-hydroxy-5-pyrimidinecarboxylateethyl 6-oxo-1H-pyrimidine-5-carboxylateMFCD002350345-Pyrimidinecarboxylic acid, 1,4-dihydro-4-oxo-, ethyl ester
이름 더 보기
7-chloroisoquinolin-1(2H)-one4-hydroxy-5-pyrimidinecarboxylicaciethylesterEthyl 1,4-dihydro-4-oxo-5-pyrimidinecarboxylate6-Hydroxypyrimidine-5-carboxylic acid ethyl ester6-keto-1H-pyrimidine-5-carboxylic acid ethyl esterEthyl 6-oxo-1,6-dihydropyrimidine-5-carboxylate LR4-HYDROXY-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER
MFCD00194922Ethyl 6-oxo-1,6-dihydro-pyrimidine-5-carboxylateMLS002693643WLN: T6N CNJ DQ EVO2F1967-1633ethyl pyrimidin-6(1h)-one-5-carboxylate5-Pyrimidinecarboxylic acid, 1,6-dihydro-6-oxo-, ethyl esterNSC 69216
데이터베이스 식별자
- CAS
4786-52-1- PubChem CID
- 96347
- DTXSID
DTXSID00197308- EC Number
- 838-072-8
- Nikkaji
- J51.381D
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 67.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 268
물리화학적 성질
- 녹는점
- 185 · 185-186 °C
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 저장 조건
- Inert atmosphere,Room Temperature
- 산도 계수 (pKa)
- 7.7 · 7.70±0.40(Predicted)
- InChI
- InChI=1S/C7H8N2O3/c1-2-12-7(11)5-3-8-4-9-6(5)10/h3-4H,2H2,1H3,(H,8,9,10)
- InChIKey
- PLMIZYMXBHSARX-UHFFFAOYSA-N
- SMILES
- C1NC(=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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- HS 번호
- 2933599590
- 위험 등급
- IRRITANT
화학 및 산업
공급사100 곳
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