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기본 정보
- CAS
1050477-43-4- 표준 SMILES
COc1cc(C#N)ccc1C1C(C(=O)OCCC#N)=C(C)Nc2c(C)c[nH]c(=O)c21- InChIKey
YUBVPYQJGHKIIA-UHFFFAOYSA-N- 분자식
- C22H20N4O4
- 평균 분자량
- 404.4 g/mol
- 단동위원소 질량
- 404.14845513
이름 및 식별자
- 우선 이름
- 2-Cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate
- IUPAC
- 2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate
- 영어명
- 2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate
- 분자식
- C22H20N4O4
- 분자량
- 404.42
이름 및 동의어
1050477-43-42-Cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-1,4,5,6-tetrahydro-2,8-dimethyl-5-oxo-1,6-naphthyridine-3-carboxylateEC 810-149-0DTXSID901035671RefChem:470737DTXCID001519981810-149-01,6-Naphthyridine-3-carboxylic acid, 4-(4-cyano-2-methoxyphenyl)-1,4,5,6-tetrahydro-2,8-dimethyl-5-oxo-, 2-cyanoethyl ester2XYJ5M49BVSCHEMBL3333288SCHEMBL23246967
이름 더 보기
Finelidone Impurity 52Fenelunitinib intermediate2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-terahydro－1,6－naphthyridine-3-carboxylate2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-l,6-naphthyridine-3-carboxylate1,6-Naphthyridine-3-carboxylic acid, 4-(4-cyano-2-methoxyphenyl)-1,4,5,6-tetrahydro-2,8-dimethyl-5-oxo-, 2-cyanoethyl ester (ACI)2-cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate (Finerenone)
물성
구조 계산 물성보충 중
- XLogP
- 1
- 극성 표면적
- 124 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 943
물리화학적 성질
- 증기압
- 0.006 Pa · 0.006Pa at 25℃
- 수용성
- 6.2 mg/L · 6.2mg/L at 20℃
- InChI
- InChI=1S/C22H20N4O4/c1-12-11-25-21(27)19-18(15-6-5-14(10-24)9-16(15)29-3)17(13(2)26-20(12)19)22(28)30-8-4-7-23/h5-6,9,11,18,26H,4,8H2,1-3H3,(H,25,27)
- InChIKey
- YUBVPYQJGHKIIA-UHFFFAOYSA-N
- SMILES
- N1C2=C(C(=O)NC=C2C)C(C2=CC=C(C#N)C=C2OC)C(C(OCCC#N)=O)=C1C
- LogP
- 0.97 · 0.97
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory InformationStatus: Active Update: 30-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16301
Hazard Classes and CategoriesNot Classified
규제 정보
Regulatory InformationStatus: Active Update: 30-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/16301
화학 및 산업
응용 분야
용도2-Cyanoethyl 4-(4-cyano-2-methoxyphenyl)-2,8-dimethyl-5-oxo-1,4,5,6-tetrahydro-1,6-naphthyridine-3-carboxylate is a pharmaceutical intermediary ingredient used in the preparation of Finerenone. Finerenone is a non-steroidal, selective salicorticosteroid receptor (MR) antagonist that is used to reduce the risk of serious renal and cardiac problems (e.g., decreased kidney function, end-stage renal disease, cardiovascular death, heart attack, and hospitalisation for heart failure) in patients with chronic kidney disease associated with type 2 diabetes mellitus.
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