2-[[4-(2-Azido-3-methyl-5-oxooxolan-2-yl)phenyl]hydrazinylidene]propanedinitrile
基本情報
- CAS
252638-01-0- 標準SMILES
CC1CC(=O)OC1(N=[N+]=[N-])c1ccc(NN=C(C#N)C#N)cc1- InChIKey
KWFMPQFMZALWEW-UHFFFAOYSA-N- 分子式
- C14H11N7O2
- 平均分子量
- 309.28 g/mol
- 単同位体質量
- 309.09742262
名称と識別子
- 優先名称
- 2-[[4-(2-Azido-3-methyl-5-oxooxolan-2-yl)phenyl]hydrazinylidene]propanedinitrile
- IUPAC
- 2-[[4-(2-azido-3-methyl-5-oxooxolan-2-yl)phenyl]hydrazinylidene]propanedinitrile
- 英語名
- 2-[2-[4-(2-Azidotetrahydro-3-Methyl-5-oxo-2-furanyl)phenyl]hydrazinylidene]propanedinitrile (Mixture of DiasteroMers)
- 分子式
- C14H11N7O2
- 分子量
- 309.28284
名称と別名
252638-01-0Levosimendan Impurity 142-[[4-(2-azido-3-methyl-5-oxooxolan-2-yl)phenyl]hydrazinylidene]propanedinitrile2-[2-[4-(2-Azidotetrahydro-3-Methyl-5-oxo-2-furanyl)phenyl]hydrazinylidene]propanedinitrile4752-84-5(4-(2-azido-3-methyl-5-oxotetrahydrofuran-2-yl)phenyl)carbonohydrazonoyl dicyanideN-(4-(2-Azido-3-methyl-5-oxotetrahydrofuran-2-yl)phenyl)carbonohydrazonoyl dicyanideDihydrocodeine Phosphate (1.0mg/ml in Methanol)Levosimendan Impurity 1SCHEMBL29237182DTXSID201120673Dihydrocodeine Phosphate (1 mg/ml in Methanol)
名称をさらに表示
Levosimendan ImpurityKWFMPQFMZALWEW-UHFFFAOYSA-NLevosimendan Impurity 28(Mixture of Diastereomers)2-[2-[4-(2-Azidotetrahydro-3-methyl-5-oxo-2-furanyl)phenyl]hydrazinylidene]propanedinitrile ( Diaste2-[2-[4-(2-Azidotetrahydro-3-Methyl-5-oxo-2-furanyl)phenyl]hydrazinylidene]propanedinitrile DISCONTINUEDLevosimendan Impurity (2-[2-[4-(2-Azidotetrahydro-3-Methyl-5-oxo-2-Furanyl)phenyl]hydrazinylidene]propanedinitrile)2-[2-[4-(2-Azidotetrahydro-3-Methyl-5-oxo-2-furanyl)phenyl]hydrazinylidene]propanedinitrile (Mixture of DiasteroMers)2-[2-[4-(2-Azidotetrahydro-3-Methyl-5-oxo-2-furanyl)phenyl]hydrazinylidene]propanedinitrile (Mixture of DiasteroMers) DISCONTINUED2-[2-[4-(2-Azidotetrahydro-3-Methyl-5-oxo-2-furanyl)phenyl]hydrazinylidene]propanedinitrile (Mixture of DiasteroMers) ISO 9001：2015 REACH
データベース識別子
- CAS
252638-01-0- PubChem CID
- 15978609
- DTXSID
DTXSID201120673
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 113 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 4
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 637
物理化学的性質
- InChI
- InChI=1S/C14H11N7O2/c1-9-6-13(22)23-14(9,20-21-17)10-2-4-11(5-3-10)18-19-12(7-15)8-16/h2-5,9,18H,6H2,1H3
- InChIKey
- KWFMPQFMZALWEW-UHFFFAOYSA-N
- SMILES
- c1cc(C2(N=[N+]#[N-])OC(=O)CC2C)ccc1N/N=C(\C#N)/C#N
化学と産業
応用分野
使用2-[2-[4-(2-Azidotetrahydro-3-methyl-5-oxo-2-furanyl)phenyl]hydrazinylidene]propanedinitrile is an impurity of Levosimendan (L378000), a positive inotropic agent with vasodilating activity. Cardiotonic.
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