기본 정보
- CAS
64603-72-1- 표준 SMILES
COC(=O)c1c(C)nc(C)c(C(=O)O)c1-c1cccc([N+](=O)[O-])c1- InChIKey
BXLPPWLKFWCWOY-UHFFFAOYSA-N- 분자식
- C16H14N2O6
- 평균 분자량
- 330.29 g/mol
- 단동위원소 질량
- 330.08518617
이름 및 식별자
- 우선 이름
- Methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-carboxy-5-pyridinecarboxylate
- IUPAC
- 5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic acid
- 현지명
- 니카디핀관련화합물2
- 영어명
- Nicardipine Related CoMpound 2
- 분자식
- C16H14N2O6
- 분자량
- 330.29
이름 및 동의어
methyl 2,6-dimethyl-4-(3-nitrophenyl)-3-carboxy-5-pyridinecarboxylateRefChem:92564164603-72-1Benidipine Impurity I5-(Methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)nicotinic acid5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylic Acid2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid monomethyl ester2,6-Dimethyl-4-(3-nitro-phenyl)-pyridine-3,5-dicarboxylic acid monomethyl ester2,?6-?Dimethyl-?4-?(3-?nitrophenyl)?pyridine-?3,?5-?dicarboxylic acid monomethyl esterCTJ52M7FQT5-(METHOXYCARBONYL)-2,6-DIMETHYL-4-(3-NITROPHENYL)PYRIDINE-3-CARBOXYLIC ACIDSCHEMBL4384277
이름 더 보기
니카디핀관련화합물2SL 5721Nicardipine Impurity 4Nicardipine Impurity 04Nicardipine Impurity 20Lercanidipine Impurity07Nicardipine Related CoMpound 2Nicardipine Pyridine Monoacid ImpurityNicardipine Dehydro Carboxylic Acid ImpNicardipine Dehydro Carboxylic Acid Impurity
SCHEMBL6956520SL-5721DB-355342NS001164823-Methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-4-(3-nitrophenyl)-, monomethyl ester
데이터베이스 식별자
- CAS
64603-72-1- PubChem CID
- 9996712
- UNII
- CTJ52M7FQT
- Nikkaji
- J331.427H
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 122 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 505
물리화학적 성질
- 녹는점
- 196 · 196-198 °C(Solv: methanol (67-56-1))
- 끓는 점
- 475.2 · 475.2±45.0 °C(Predicted)
- 밀도
- 1.36 · 1.360±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.05 · 1.05±0.25(Predicted)
- InChI
- InChI=1S/C16H14N2O6/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/h4-7H,1-3H3,(H,19,20)
- InChIKey
- BXLPPWLKFWCWOY-UHFFFAOYSA-N
- SMILES
- C1(C)=NC(C)=C(C(O)=O)C(C2=CC=CC([N+]([O-])=O)=C2)=C1C(OC)=O
화학 및 산업
약리 정보
Metabolism/MetabolitesOPC-13463 is a known human metabolite of (4R)-5-(methoxycarbonyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid and Dehydrogenated pranidipine.
응용 분야
용도2,6-Dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid monomethyl ester is an impurity of Nicardipine, a dihydropyridine calcium channel blocker that is used to treat high blood pressure and angina.
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