기본 정보
- CAS
54278-10-3- 표준 SMILES
CCOC(=O)CCc1c(C)[nH]c(C(=O)OCC)c1C- InChIKey
ZYNJVGCLOFPWFZ-UHFFFAOYSA-N- 분자식
- C14H21NO4
- 평균 분자량
- 267.32 g/mol
- 단동위원소 질량
- 267.14705815
이름 및 식별자
- 우선 이름
- Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate
- IUPAC
- ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
- 현지명
- 에틸2,4-디메틸-5-(에톡시카르보닐)-3-피롤프로피오네이트
- 영어명
- Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate
- 분자식
- C14H21NO4
- 분자량
- 267.32
이름 및 동의어
Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionateRefChem:593477611-118-254278-10-3ethyl 4-(3-ethoxy-3-oxopropyl)-3,5-dimethyl-1h-pyrrole-2-carboxylateMFCD000106445-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-propionic acid ethyl esterNSC157290SCHEMBL891168DTXSID10303190ZYNJVGCLOFPWFZ-UHFFFAOYSA-NAKOS015898102
이름 더 보기
에틸2,4-디메틸-5-(에톡시카르보닐)-3-피롤프로피오네이트N-(2-amino-4-phenyl-5-thiazolyl)acetamideethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrroleprEthyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropioteEthyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate 97%Ethyl 5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-propanoate3-(2-ETHOXYCARBONYLETHYL)-2,4-DIMETHYL-5-ETHOXYCARBONYLPYRROLE2,4-DIMETHYL-5-(ETHOXYCARBONYL)-3-(2-ETHOXYCARBONYL)ETHYLPYRROLE3-(2-ETHOXYCARBONYLETHYL)-2,4-DIMETHYL-5-ETHOXYCARBONYL-1H-PYRROL3-(2-ETHOXYCARBONYLETHYL)-2,4-DIMETHYL-5-ETHOXYCARBONYL-1H-PYRROLE
ethyl 4-(3-ethoxy-3-oxo-propyl)-3,5-dimethyl-1H-pyrrole-2-carboxylateCS-W012414NSC 157290NSC-157290SB63888AS-18101SY005500DB-052528
데이터베이스 식별자
- CAS
54278-10-3- PubChem CID
- 291761
- DTXSID
DTXSID10303190- EC Number
- 611-118-2
- Nikkaji
- J1.145.656A
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 68.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 319
물리화학적 성질
- 녹는점
- 75 · 75-77 °C(lit.)
- 끓는 점
- 165 · 165-170 °C(Press: 0.02 Torr)
- 밀도
- 1.111 · 1.111±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- chunks
- 산도 계수 (pKa)
- 16.4 · 16.40±0.50(Predicted)
- InChI
- 1S/C14H21NO4/c1-5-18-12(16)8-7-11-9(3)13(15-10(11)4)14(17)19-6-2/h15H,5-8H2,1-4H3
- InChIKey
- ZYNJVGCLOFPWFZ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CCc1c(C)[nH]c(C(=O)OCC)c1C
화학적 성질
White or white crystalline
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]
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.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933998090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Ethyl 2,4-dimethyl-5-(ethoxycarbonyl)-3-pyrrolepropionate may be used in chemical synthesis studies.
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