2-(dimethoxymethyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile

• ChemBase ID: 179184
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: c1c(c(c(cc1CC(C(OC)OC)C#N)OC)OC)OC
• Canonical SMILES: COC(C(Cc1cc(OC)c(c(c1)OC)OC)C#N)OC
• InChI: InChI=1S/C15H21NO5/c1-17-12-7-10(8-13(18-2)14(12)19-3)6-11(9-16)15(20-4)21-5/h7-8,11,15H,6H2,1-5H3
• InChIKey: YJLVEDBQYCETMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethoxymethyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile
• IUPAC Traditional name: 2-(dimethoxymethyl)-3-(3,4,5-trimethoxyphenyl)propanenitrile
• Synonyms: α-(Dimethoxymethyl)-3,4,5-trimethoxy-benzenepropanenitrile; α-Cyano-3,4,5-trimethoxy-hydrocinnamaldehyde Dimethyl Acetal; 3,4,5-Trimethoxy-2'-cyano-di-hydrocinnamaldehyde Dimethylacetal

Database IDs

• CAS Number: 7520-70-9
• PubChem SID: 164235094
• PubChem CID: 14983720

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8247421
• LogD (pH = 7.4): 1.8247421
• Log P: 1.8247421
• Molar Refractivity: 77.217 cm^3
• Polarizability: 30.203943 Å^3
• Polar Surface Area: 69.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Off-White Solid
• Melting Point: 68-70°C

DETAILS

Toronto Research Chemicals - T795665

An intermediate in the synthesis of Trimethoprim.