5-chloro-2-(3,4-dimethoxyphenyl)-2-(propan-2-yl)pentanenitrile

• ChemBase ID: 164207
• Molecular Formular: C16H22ClNO2
• Molecular Mass: 295.80438
• Monoisotopic Mass: 295.13390663
• SMILES: c1c(c(ccc1C(CCCCl)(C(C)C)C#N)OC)OC
• Canonical SMILES: ClCCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N
• InChI: InChI=1S/C16H22ClNO2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9H2,1-4H3
• InChIKey: VDQLTWSIHIWIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3,4-dimethoxyphenyl)-2-(propan-2-yl)pentanenitrile
• IUPAC Traditional name: 5-chloro-2-(3,4-dimethoxyphenyl)-2-isopropylpentanenitrile
• Synonyms: α-(3-Chloropropyl)-3,4-dimethoxy-α-(1-methylethyl)benzeneacetonitrile; 1-Chloro-5-methyl-4-cyano-4-(3,4-dimethoxyphenyl)hexane; 5-Chloro-2-(3,4-dimethoxyphenyl)-2-isopropylvaleronitrile

Database IDs

• CAS Number: 27487-83-8
• PubChem SID: 162258342
• PubChem CID: 619953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9912393
• LogD (pH = 7.4): 3.9912393
• Log P: 3.9912393
• Molar Refractivity: 81.6781 cm^3
• Polarizability: 31.753752 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C365340

Intermediate for synthesis of verapamil and analogs.