2-{3-[1-cyano-1-(2H3)methyl(2H3)ethyl]-5-methylphenyl}-2-(2H3)methyl(2H3)propanenitrile

• ChemBase ID: 178464
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: c1(cc(cc(c1)C(C)(C)C#N)C(C)(C)C#N)C
• Canonical SMILES: N#CC(c1cc(C)cc(c1)C(C#N)(C)C)(C)C
• InChI: InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3
• InChIKey: SJECEXNMZXMXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-cyano-1-(^2H₃)methyl(^2H₃)ethyl]-5-methylphenyl}-2-(^2H₃)methyl(^2H₃)propanenitrile
• IUPAC Traditional name: 2-{3-[1-cyano-1-(^2H₃)methyl(^2H₃)ethyl]-5-methylphenyl}-2-(^2H₃)methyl(^2H₃)propanenitrile
• Synonyms: α1,α1,α3,α3,5-Pentamethyl-1,3-benzenediacetonitrile-d12; 2,2'-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile)-d12; 2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile-d12; 3,5-Bis(2-cyano-2-methylethyl)toluene-d12; 3,5-Bis(2-cyanoprop-2-yl)toluene-d12; α,α,α',α'-Tetramethyl-5-methyl-1,3-benzenediacetonitrile-d12

Database IDs

• PubChem SID: 164234374
• PubChem CID: 45040507

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0760627
• LogD (pH = 7.4): 4.0760627
• Log P: 4.0760627
• Molar Refractivity: 69.824 cm^3
• Polarizability: 26.514677 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T303617

A labelled intermediate in the synthesis of Anastrozole, an aromatase inhibitor. Used as an antineoplastic.

REFERENCES

• Jackson, T., et al.: Org. Biomolec. Chem., 5, 3368 (2007)