기본 정보
- CAS
2386-26-7- 표준 SMILES
CCOC(=O)c1[nH]c(C)c(C(C)=O)c1C- InChIKey
ALRDOFWBPAZOCW-UHFFFAOYSA-N- 분자식
- C11H15NO3
- 평균 분자량
- 209.24 g/mol
- 단동위원소 질량
- 209.10519334
이름 및 식별자
- 우선 이름
- Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
- IUPAC
- ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
- 현지명
- 3-아세틸-2,4-디메틸-5-카베톡시피롤
- 영어명
- 3-Acetyl-2,4-dimethyl-5-carbethoxypyrrole
- 분자식
- C11H15NO3
- 분자량
- 209.24
이름 및 동의어
2386-26-7ethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate1H-Pyrrole-2-carboxylic acid, 4-acetyl-3,5-dimethyl-, ethyl esterMVH7P0EOA6NSC 10765AI3-18675PYRROLE-2-CARBOXYLIC ACID, 4-ACETYL-3,5-DIMETHYL-, ETHYL ESTER4-Acetyl-3,5-dimethyl-pyrrole-2-carboxylic acid ethyl esterNSC-10765Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylateDTXSID50178566RefChem:596535
이름 더 보기
3-아세틸-2,4-디메틸-5-카베톡시피롤ETHYL 3-ACETYL-2,4-DIMETHYL-5-PYRROLECARBOXYLATE3-Acetyl-2,4-dimethyl-5-(ethoxycarbonyl)-1H-pyrrole3-ACETYL-2,4-DIMETHYL-5-(ETHOXYCARBONYL)PYRROLE, 98%ethyl 4-acetyl-2,5-dimethyl-1H-pyrrole-3-carboxylateethyl 4-ethanoyl-2,5-dimethyl-1H-pyrrole-3-carboxylate4-acetyl-3,5-dimethyl-pyrrole-2-carboxylicaciethylester4-acetyl-3,5-dimethyl-pyrrole-2-carboxylicacidethylester
DTXCID10101057640-502-23-Acetyl-2,4-dimethyl-5-carbethoxypyrroleMFCD00022373ethyl 4-acetyl-3,5-dimethylpyrrole-2-carboxylate2,4-DIMETHYL-3-ACETYL-5-CARBETHOXYPYRROLE4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl esterNSC10765
데이터베이스 식별자
- CAS
2386-26-7- PubChem CID
- 16947
- DTXSID
DTXSID50178566- UNII
- MVH7P0EOA6
- EC Number
- 640-502-2
- Nikkaji
- J87.067F
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 59.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 265
물리화학적 성질
- 녹는점
- 143 °C · 143 °C
- 끓는 점
- 348.6 °C · 348.6°C (rough estimate)
- 밀도
- 1.1547 · 1.1547 (rough estimate)
- 굴절률
- 1.508 · 1.5080 (estimate)
- 산도 계수 (pKa)
- 14.65 · 14.65±0.50(Predicted)
- 수용성
- 물에 약간 용해됩니다.
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- 독성
- mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNSBEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Journal of Medicinal Chemistry. Vol. 11, Pg. 1251, 1968.
- HS 번호
- 2933998090
- risk_code
- 20/21/22
- safety_code
- 22-36/37/39
- 위험 등급
- IRRITANT
화학 및 산업
응용 분야
용도It is utilized as pharmaceutical intermediate.
상·하류 제품 정보
하류 제품
공급사45 곳
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