CAS 76093-33-9 (4R)-5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (HCID 748472)

기본 정보

CAS: 76093-33-9
표준 SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)O)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: JPXPPUOCSLMCHK-CQSZACIVSA-N
분자식: C16H16N2O6
평균 분자량: 332.31 g/mol
단동위원소 질량: 332.10083623

이름 및 식별자

우선 이름: (4R)-5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
IUPAC: (4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
현지명: (R)-(-)-1,4-디하이드로-2,6-디메틸-4-(3-니트로페닐)-3,5-피리딘디카르복실산모노메틸에스테르
영어명: (R)-(-)-1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid Monomethyl Ester
분자식: C16H16N2O6
분자량: 332.31

이름 및 동의어

76093-33-9(4r)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acidDTXSID20353702RefChem:209171DTXCID30304765(R)-5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid(R)-(-)-1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-3,5-PYRIDINEDICARBOXYLIC ACID MONOMETHYL ESTERMFCD09952191(4R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid(4r)-1,4-dihydro-2,6-dimethyl-3-methyloxycarbonyl-4-(3-nitrophenyl)-pyridine-5-carboxylic acidJPXPPUOCSLMCHK-CQSZACIVSA-NSCHEMBL4654952

이름 더 보기

(R)-(-)-1,4-디하이드로-2,6-디메틸-4-(3-니트로페닐)-3,5-피리딘디카르복실산모노메틸에스테르Benidipine Impurity 37(R)-Lercanidipine EP Impurity A(-)-1,4-Dihydro-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic Aci(-)-1,4-Dihydro-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylic Acid

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 121 Å²
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: 168 · 168-172 °C
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(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 고체
산도 계수 (pKa): 1.66 · 1.66±0.70(Predicted)
색상: 연한 노란색에서 노란색까지

화학적 성질

Light-Yellow Solid

안전 및 규제

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H303

화학 및 산업

약리 정보

Metabolism/Metabolites(4R)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has known human metabolites that include OPC-13463.

응용 분야

용도(R)-(-)-1,4-Dihydro-2,6-diMethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid MonoMethyl Ester is used in the prevention and therapy of atherosclerotic degradation of arterial walls.