2-[3-(1-cyano-1-methylethyl)-5-(dibromomethyl)phenyl]-2-methylpropanenitrile

• ChemBase ID: 178276
• Molecular Formular: C15H16Br2N2
• Molecular Mass: 384.10894
• Monoisotopic Mass: 381.96802252
• SMILES: c1(cc(cc(c1)C(C)(C)C#N)C(C)(C)C#N)C(Br)Br
• Canonical SMILES: N#CC(c1cc(cc(c1)C(C#N)(C)C)C(Br)Br)(C)C
• InChI: InChI=1S/C15H16Br2N2/c1-14(2,8-18)11-5-10(13(16)17)6-12(7-11)15(3,4)9-19/h5-7,13H,1-4H3
• InChIKey: AJUNARPIHUBZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-cyano-1-methylethyl)-5-(dibromomethyl)phenyl]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[3-(1-cyano-1-methylethyl)-5-(dibromomethyl)phenyl]-2-methylpropanenitrile
• Synonyms: 2,2’-[5-(Dibromomethyl)-1,3-phenylene]-bis(methylpropionitrile); α,α,α',α'-Tetramethyl-5-(dibromomethyl)-1,3-benzenediacetonitrile

Database IDs

• CAS Number: 1027160-12-8
• PubChem SID: 164234186
• PubChem CID: 16666890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3248863
• LogD (pH = 7.4): 4.3248863
• Log P: 4.3248863
• Molar Refractivity: 85.337 cm^3
• Polarizability: 32.047726 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 125-127°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T291495

An impurity of Anastrozole (A637425) (impurity E).

REFERENCES

• Ge, Z., et al.: J. Med. Chem., 13, 146 (2003)