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기본 정보
- CAS
20303-31-5- 표준 SMILES
COC(=O)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C- InChIKey
KCXNIAMRWFWMOX-UHFFFAOYSA-N- 분자식
- C18H21NO4
- 평균 분자량
- 315.4 g/mol
- 단동위원소 질량
- 315.14705815
이름 및 식별자
- 우선 이름
- Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
- IUPAC
- benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
- 현지명
- 메틸5-(벤질록시카르보닐)-2,4-디메틸-3-피롤프로피오네이트
- 영어명
- Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
- 분자식
- C18H21NO4
- 분자량
- 315.36
이름 및 동의어
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionateRefChem:816714629-231-020303-31-5benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylateMFCD00010681MLS0000714681H-Pyrrole-3-propanoic acid, 2,4-dimethyl-5-[(phenylmethoxy)carbonyl]-, methyl esterUPCMLD-DP155Oprea1_855982UPCMLD-DP155:001BDBM44579
이름 더 보기
메틸5-(벤질록시카르보닐)-2,4-디메틸-3-피롤프로피오네이트Benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylateMethyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolmethyl 5-(benzyloxycarbonyl)dimethyl-3-pyrrolepropionateMethyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate 97%
DTXSID00349683HMS3307B204-(2-Methoxycarbonyl-ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid benzyl esterNCGC00022790-02SMR000037041SY008177FT-0637976SCHEMBL59661
데이터베이스 식별자
물성
구조 계산 물성보충 중
- XLogP
- 3.2
- 극성 표면적
- 68.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 406
물리화학적 성질
- 녹는점
- 98 · 98-99 °C (lit.)
- 끓는 점
- 468.8 · 468.8±45.0 °C(Predicted)
- 밀도
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder
- 산도 계수 (pKa)
- 16.12 · 16.12±0.50(Predicted)
- InChI
- InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
- InChIKey
- KCXNIAMRWFWMOX-UHFFFAOYSA-N
- SMILES
- N1C(C(OCC2=CC=CC=C2)=O)=C(C)C(CCC(OC)=O)=C1C
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]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
화학 및 산업
응용 분야
용도Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate may be used in chemical synthesis studies.
상·하류 제품 정보
상류 원료
공급사40 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]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [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]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
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