기본 정보
- CAS
4027-57-0- 표준 SMILES
CCOC(=O)c1cc(C)[nH]n1- InChIKey
BOTXQJAHRCGJEG-UHFFFAOYSA-N- 분자식
- C7H10N2O2
- 평균 분자량
- 154.17 g/mol
- 단동위원소 질량
- 154.07422757
이름 및 식별자
- 우선 이름
- Ethyl 5-methyl-1H-pyrazole-3-carboxylate
- IUPAC
- ethyl 5-methyl-1H-pyrazole-3-carboxylate
- 현지명
- 에틸3-메틸-1H-피라졸-5-카르복실레이트
- 영어명
- Ethyl 3-methyl-1H-pyrazole-5-carboxylate
- 분자식
- C7H10N2O2
- 분자량
- 154.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
4027-57-0- PubChem CID
- 77645
- DTXSID
DTXSID50193259- ChEMBL
CHEMBL4635398- UNII
- 55U2A7EN9X
- EC Number
- 223-702-0
- Nikkaji
- J217.843E、J479.011A
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
- 11
- 형식 전하
- 0
- 복잡도
- 149
물리화학적 성질
- 녹는점
- 80 · 80-84 °C (lit.)
- 끓는 점
- 299.1 · 299.1±20.0 °C(Predicted)
- 밀도
- 1.171 · 1.171±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 11.6 · 11.60±0.10(Predicted)
- 색상
- 흰색에서 밝은 노란색
- BRN
- 4192 · 4192
- InChI
- InChI=1S/C7H10N2O2/c1-3-11-7(10)6-4-5(2)8-9-6/h4H,3H2,1-2H3,(H,8,9)
- InChIKey
- BOTXQJAHRCGJEG-UHFFFAOYSA-N
- SMILES
- N1C(C)=CC(C(OCC)=O)=N1
- NIST
- 3 · 3(5)-methyl-5(3)-ethoxycarbonylpyrazole(4027-57-0)
화학적 성질
White to yellow solid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.;There are 3 notifications provided by 3 of 4 reports by companies with hazard statement code(s).;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
안전 데이터
- wgk
- 3
- HS 번호
- 29331990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도Ethyl 3-Methyl-5-pyrazolecarboxylate is a useful synthetic intermediate. It is used to prepare tetrahydroisoquinoline amide substituted Ph pyrazoles as selective Bcl-2 inhibitors. It is also studies as a hypolipidemic agent.
일반 설명Ethyl 3-methylpyrazole-5-carboxylate can be prepared by reacting ethyl acetylpyruvate and hydrazine.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
관련 반응
화합물 노트
불러오는 중…