기본 정보
- CAS
35691-93-1- 표준 SMILES
CCOC(=O)c1c(C)n[nH]c1C- InChIKey
BCKARVLFIJPHQU-UHFFFAOYSA-N- 분자식
- C8H12N2O2
- 평균 분자량
- 168.19 g/mol
- 단동위원소 질량
- 168.08987762
이름 및 식별자
- 우선 이름
- ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
- IUPAC
- ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
- 현지명
- 에틸3,5-디메틸-1H-4-피라졸카르복실레이트
- 영어명
- ETHYL 3,5-DIMETHYL-1H-4-PYRAZOLECARBOXYLATE
- 분자식
- C8H12N2O2
- 분자량
- 168.19
이름 및 동의어
Ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate35691-93-1ETHYL 3,5-DIMETHYL-1H-4-PYRAZOLECARBOXYLATEethyl 3,5-dimethylpyrazole-4-carboxylate3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER1H-Pyrazole-4-carboxylic acid, 3,5-dimethyl-, ethyl esterSS3UNU86DP3,5-Dimethylpyrazole-4-carboxylic acid ethyl esterBRN 01236953.5. Dimethylpyrazol 4-carbonsaeureaethyl ester [German]3.5. Dimethylpyrazol 4-carbonsaeureaethyl ester5-25-04-00140 (Beilstein Handbook Reference)
이름 더 보기
에틸3,5-디메틸-1H-4-피라졸카르복실레이트3,5-dimethylpyrazole-4-ethyl carboxylate3,5-Dimethyl-4-(ethoxycarbonyl)-1H-pyrazoleEthyl 3,5-dimethyl-1H-pyrazol-4-carboxylateETHYL 3,5-DIMETHYL-1H-PYRRAZOLE-4-CARBOXYLATE3,5-dimethyl-4-pyrazolecarboxylicaciethylester3,5-dimethylpyrazole-4-carboxylicacidethylester
RefChem:594572640-950-9MFCD001596384-Pyrazolecarboxylic acid, 3,5-dimethyl-, ethyl ester1y2bBDBM147793,5-dimethyl-4-ethoxycarbonylpyrazoleDB04271
데이터베이스 식별자
- CAS
35691-93-1- PubChem CID
- 215436
- DTXSID
DTXSID80189206- ChEMBL
CHEMBL506972- UNII
- SS3UNU86DP
- EC Number
- 640-950-9
- Nikkaji
- J1.734.785C
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 55 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 172
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 녹는점
- 66 °C · 66 °C
- 끓는 점
- 284.8 · 284.8±35.0 °C(Predicted)
- 밀도
- 1.136 · 1.136±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C(protect from light)
- 물리적 상태
- solid
- 산도 계수 (pKa)
- 12.82 · 12.82±0.50(Predicted)
- InChI
- 1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
- InChIKey
- BCKARVLFIJPHQU-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1c(C)n[nH]c1C
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, P317, 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
- wgk
- WGK 3
- 독성
- LDLo oral in mouse: 250mg/kg
- HS 번호
- 2933199090
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
상·하류 제품 정보
상류 원료
공급사57 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]
淄博茵泰医药科技有限公司18766946537 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [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]
长沙麓兴生物科技有限公司0731-88827538 15574813303 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
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