1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester
기본 정보
- CAS
1869118-25-1- 표준 SMILES
CCC1=C(C(=O)O)CN(C(=O)OCc2ccccc2)C1- InChIKey
HFBYGZWWAMZBID-UHFFFAOYSA-N- 분자식
- C15H17NO4
- 평균 분자량
- 275.3 g/mol
- 단동위원소 질량
- 275.11575802
이름 및 식별자
- 우선 이름
- 1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester
- IUPAC
- 4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid
- 영어명
- 1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
- 분자식
- C15H17NO4
- 분자량
- 275.3
이름 및 동의어
1869118-25-11-((Benzyloxy)carbonyl)-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) esterDTXSID001137343RefChem:439178DTXCID701568977813-192-3MFCD316458231-Cbz-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic AcidSCHEMBL18740435SB92A73Z74
이름 더 보기
Upatinib impurity 41Upadacitinib Impurity 41Impurities in Upatinib 1726. 1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid8-((3R,4S)-1-((benzyloxy)carbonyl)-4-ethylpyrrolidin-3-yl)-6- ethyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-6-ium iodide
AS-96301SY496252DB-162007G71031F5763341-(Phenylmethyl) 4-ethyl-2,5-dihydro-1H-pyrrole-1,3-dicarboxylate4-ethyl-1-phenylmethoxycarbonyl-2,5-dihydropyrrole-3-carboxylic acid1-((Benzyloxy)carbonyl)-4-ethyl-25-dihydro-1H-pyrrole-3-carboxylic acid
데이터베이스 식별자
- CAS
1869118-25-1- PubChem CID
- 129031087
- DTXSID
DTXSID001137343- UNII
- SB92A73Z74
- EC Number
- 813-192-3
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 410
물리화학적 성질
- 끓는 점
- 452.3 · 452.3±45.0 °C(Predicted)
- 밀도
- 1.267 · 1.267±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 4.28 · 4.28±0.20(Predicted)
- InChI
- InChI=1S/C15H17NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,17,18)
- InChIKey
- HFBYGZWWAMZBID-UHFFFAOYSA-N
- SMILES
- N1(C(OCC2=CC=CC=C2)=O)CC(CC)=C(C(O)=O)C1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.
Warning
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationREACH registered substance: 1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid (EC: 813-192-3)
Hazard Classes and CategoriesAcute Tox. 4 (75%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
응용 분야
용도1-[(benzyloxy)carbonyl]-4-ethyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid is a pharmaceutical intermediate compound used in the synthesis of Upadacitinib, a Janus kinase (JAK) inhibitor approved by the FDA for the treatment of various chronic inflammatory conditions such as moderate-to-severe rheumatoid arthritis (RA), psoriatic arthritis, atopic dermatitis, ankylosing spondylitis, Crohn's disease, and ulcerative colitis.
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