Basic information
- CAS
27339-25-9- Standard SMILES
COc1ccc(C(C#N)(CCC=O)C(C)C)cc1OC- InChIKey
WANYSCJGLCSVDW-UHFFFAOYSA-N- Molecular formula
- C16H21NO3
- Average molar mass
- 275.34 g/mol
- Monoisotopic mass
- 275.15214353
Names & identifiers
- Preferred name
- 3-(3,4-Dimethoxyphenyl)-2-methyl-6-oxohexane-3-carbonitrile
- IUPAC
- 2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile
- English name
- 3-(3,4-dimethoxyphenyl)-2-methyl-6-oxohexane-3-carbonitrile
- Molecular formula
- C16H21NO3
- Molecular weight
- 275.34
Names & synonyms
27339-25-93-(3,4-Dimethoxyphenyl)-2-methyl-6-oxohexane-3-carbonitrile2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-oxopentanenitrile2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrileEINECS 248-416-3SCHEMBL1640444DTXSID609500522-(3,4-Dimethoxyphenyl)-5-oxo-2-(propan-2-yl)pentanenitrileCS-0165353NS000497754-cyano-4-isopropyl-4-(3,4-dimethoxyphenyl)butyraldehyde2-(3,4-dimethoxyphenyl)-2-(3-oxopropyl)-2-isopropylacetonitrile
Show more names
Verapamil Impurity 203,4-Dimethoxy-α-(1-methylethyl)-α-(3-oxopropyl)benzeneacetonitrileBenzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)-α-(3-oxopropyl)-
2-(3,4-Dimethoxyphenyl)-2-isopropyl-5-oxopentanenitrile (Verapamil Impurity pound(c)
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 59.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Boiling point
- 413.8 · 413.8±45.0 °C(Predicted)
- Density
- 1.054 · 1.054±0.06 g/cm3(Predicted)
Chemistry & industry
Applications
Uses2-(3,4-Dimethoxyphenyl)-2-isopropyl-d7-5-oxopentanenitrile is an intermediate in the synthesis of Norverapamil-d7 hydrochloride, a labeled metabolite of Verpamil Hydrochloride (V125000), a calcium channel blocker. Antihypertensive; antianginal; antiarrhythmic (class IV).
Suppliers4 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
湖北扬信医药科技有限公司07143299675 13092790750 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
8 records
Compound notes
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