1,4-디하이드로-2,6-디메틸-4-(3-니트로페닐)-3,5-피리딘디카르복실산3-메틸에스테르
2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester
기본 정보
- CAS
74936-72-4- 표준 SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc([N+](=O)[O-])c1- InChIKey
JPXPPUOCSLMCHK-UHFFFAOYSA-N- 분자식
- C16H16N2O6
- 평균 분자량
- 332.31 g/mol
- 단동위원소 질량
- 332.10083623
이름 및 식별자
- 우선 이름
- 2,6-Dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester
- IUPAC
- 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
- 현지명
- 1,4-디하이드로-2,6-디메틸-4-(3-니트로페닐)-3,5-피리딘디카르복실산3-메틸에스테르
- 영어명
- 5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
- 분자식
- C16H16N2O6
- 분자량
- 332.31
이름 및 동의어
74936-72-4Carboxy-nifedipine5DU0E310OI1,4-Dihydro-2,6-dimethyl-4--(3-nitrophenyl)pyridine-3-carboxylic acid-5-carboxylic methyl ester2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid monomethyl esterRefChem:8177815-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl EsterNicardipine USP Related Compound AMFCD00475478Lercanidipine Impurity 9
이름 더 보기
1,4-디하이드로-2,6-디메틸-4-(3-니트로페닐)-3,5-피리딘디카르복실산3-메틸에스테르DHP-050PRAN-001278-034-2Le Chi Chi1,4-DHPCOOHUNII:5DU0E310OINicardipine USP RC ANifedipine Impurity 2Le Chi mother nucleusLercanidipine nucleus
Methyl hydrogen 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylateOprea1_121164Oprea1_6042431,4-DIHYDRO-5-METHOXYCARBONYL-2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3-CARBOXYLIC ACIDMonomethyl 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid monomethyl ester2,6-DIMETHYL-5-METHOXYCARBONYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLIC ACID5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylicacid
데이터베이스 식별자
- CAS
74936-72-4- PubChem CID
- 173322
- DTXSID
DTXSID10996440- ChEMBL
CHEMBL1098515- UNII
- 5DU0E310OI
- EC Number
- 278-034-2
- Nikkaji
- J331.416B
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 121 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 631
물리화학적 성질
- 녹는점
- 200 · 200-202C
- 끓는 점
- 505 · 505.0±50.0 °C(Predicted)
- 밀도
- 1.345 · 1.345±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(난용성), 메탄올(약간 용해됨,가열)
- 산도 계수 (pKa)
- 1.66 · 1.66±0.70(Predicted)
- 물리적 상태
- 고체
- 색상
- 연한 노란색에서 밝은 노란색까지
- InChI
- InChI=1S/C16H16N2O6/c1-8-12(15(19)20)14(13(9(2)17-8)16(21)24-3)10-5-4-6-11(7-10)18(22)23/h4-7,14,17H,1-3H3,(H,19,20)
- InChIKey
- JPXPPUOCSLMCHK-UHFFFAOYSA-N
- SMILES
- C1(C)NC(C)=C(C(O)=O)C(C2=CC=CC([N+]([O-])=O)=C2)C=1C(OC)=O
화학적 성질
Light-Yellow Solid
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 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationREACH registered substance: Methyl hydrogen 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate (EC: 278-034-2)
Hazard Classes and CategoriesAcute Tox. 4 (75%)
안전 데이터
- HS 번호
- 2934999090
화학 및 산업
약리 정보
Metabolism/Metabolites5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is a known human metabolite of Pranidipine and barnidipine.
응용 분야
개요5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid(1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl Ester) is a pharmaceutical intermediate ingredient used in the preparation of Barnidipine, Lercanidipine hydrochloride and nitrendipine analogues. These drugs are all calcium channel blockers and are used to treat various forms of hypertension.
용도1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl Ester can be used in the prevention and therapy of atherosclerotic degradation of arterial walls.
상·하류 제품 정보
상류 원료
하류 제품
관련 반응
77건
화합물 노트
불러오는 중…