3-Methyl 5-(1-methylethyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
基本情報
- CAS
39562-18-0- 標準SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1- InChIKey
CFRDJHSYIDTCKH-UHFFFAOYSA-N- 分子式
- C19H22N2O6
- 平均分子量
- 374.4 g/mol
- 単同位体質量
- 374.14778643
名称と識別子
- 優先名称
- 3-Methyl 5-(1-methylethyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
- IUPAC
- 3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- 英語名
- Nimodipine Impurity 12
- 分子式
- C19H22N2O6
- 分子量
- 374.39
名称と別名
39562-18-03-Methyl 5-(1-methylethyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylateRefChem:2805533-isopropyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateNimodipine Impurity 12Oprea1_785817SCHEMBL7159699CHEMBL1095874SCHEMBL30357961CFRDJHSYIDTCKH-UHFFFAOYSA-NDTXSID701117611Methyl 1-Methylethyl 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate
名称をさらに表示
Nimodipine Impurity FNimodipine Impurity 35Nimodipine Impurity 123,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-(1-methylethyl) ester
isopropyl methyl 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine dicarboxylateMethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
データベース識別子
- CAS
39562-18-0- PubChem CID
- 4251448
- DTXSID
DTXSID701117611- ChEMBL
CHEMBL1095874- Nikkaji
- J353.475H
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 110 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 7
- 回転可能結合数
- 6
- 重原子数
- 27
- 形式電荷
- 0
- 複雑度
- 689
物理化学的性質
- 融点
- 137 · 137-138 °C(Solv: ethanol (64-17-5))
- 沸点
- 494.7 · 494.7±45.0 °C(Predicted)
- 比重(密度)
- 1.224 · 1.224±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 2.82 · 2.82±0.70(Predicted)
関連反応
3 件
化合物ノート
読み込み中…