4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
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기본 정보
- CAS
5909-24-0- 표준 SMILES
CCOC(=O)c1cnc(SC)nc1Cl- InChIKey
SNNHLSHDDGJVDM-UHFFFAOYSA-N- 분자식
- C8H9ClN2O2S
- 평균 분자량
- 232.69 g/mol
- 단동위원소 질량
- 232.00732621
개요
structure in first source
이름 및 식별자
- 우선 이름
- 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
- IUPAC
- ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate
- 영어명
- Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate
- 분자식
- C8H9ClN2O2S
- 분자량
- 232.69
이름 및 동의어
4-Chloro-2-(methylthio)pyrimidine-5-carboxylic Acid Ethyl Esterethyl 4-chloro-MPCRefChem:1387575909-24-0ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylateEthyl 4-chloro-2-methylthio-5-pyrimidinecarboxylateethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylateEthyl 4-chloro-2-methylthiopyrimidine-5-carboxylate4-Chloro-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl esterC8H9ClN2O2Sethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate2-methylthio-4-chloro-5-ethoxycarbonylpyrimidine
이름 더 보기
4-Chloro-5-ethoxycarbonyl-2-methylthiopyrimidineethyl 4-chloro-2-methylthio-5-pyrimidine-carboxylNSC 123534SIEHE AV22429BUTTPARK 45\03-53Avanafil Impurity 69Ethyl4-chloro-2-met...thio-5-pyrimidinecarboxyL
MFCD000060854-Chloro-5-carbethoxy-2-methylthiopyrimidine5-Pyrimidinecarboxylic acid, 4-chloro-2-(methylthio)-, ethyl ester3EZY6B6CLY4-Chloro-2-methylsulfanylpyrimidine-5-carboxylic acid ethyl esterethyl 4-chloro-2-methylthio-5-pyrimidine carboxylateGEO-01330Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate
데이터베이스 식별자
- CAS
5909-24-0- PubChem CID
- 80008
- DTXSID
DTXSID20207832- UNII
- 3EZY6B6CLY
- EC Number
- 227-619-0
- Nikkaji
- J124.092G
물성
구조 계산 물성보충 중
- XLogP
- 2.2
- 극성 표면적
- 77.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 206
물리화학적 성질
- 녹는점
- 60 · 60-63 °C (lit.)
- 끓는 점
- 132 °C/0.4mmHg · 132°C/0.4mmHg(lit.)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름, 에틸아세테이트에 용해됨
- 산도 계수 (pKa)
- -2.19 · -2.19±0.29(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색부터 연한 노란색, 베이지색까지
- InChI
- InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3
- InChIKey
- SNNHLSHDDGJVDM-UHFFFAOYSA-N
- SMILES
- C1(SC)=NC=C(C(OCC)=O)C(Cl)=N1
화학적 성질
off white to light yellow solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.7% (1 of 60) of reports.
Danger
H315 (98.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24274
Hazard Classes and CategoriesSkin Irrit. 2 (98.3%)
안전 데이터
- wgk
- 3
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT, KEEP COLD
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Ethyl 4-chloro-2-methylthio-5-pyrimidinecarboxylate was used in the synthesis of pyrimidinopyridones, potential inhibitors of the FMS tyrosine kinase.
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하류 제품
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