2-[3-(bromomethyl)-5-[1-cyano-1-(2H3)methyl(2H3)ethyl]phenyl]-2-(2H3)methyl(2H3)propanenitrile

• ChemBase ID: 178275
• Molecular Formular: C15H17BrN2
• Molecular Mass: 305.21288
• Monoisotopic Mass: 304.05751055
• SMILES: c1c(cc(cc1CBr)C(C)(C)C#N)C(C)(C)C#N
• Canonical SMILES: N#CC(c1cc(CBr)cc(c1)C(C#N)(C)C)(C)C
• InChI: InChI=1S/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
• InChIKey: IHXHGCDOJLOZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(bromomethyl)-5-[1-cyano-1-(^2H₃)methyl(^2H₃)ethyl]phenyl]-2-(^2H₃)methyl(^2H₃)propanenitrile
• IUPAC Traditional name: 2-[3-(bromomethyl)-5-[1-cyano-1-(^2H₃)methyl(^2H₃)ethyl]phenyl]-2-(^2H₃)methyl(^2H₃)propanenitrile
• Synonyms: 5-(Bromomethyl)-α1,α1,α3,α3-tetra(methyl-d3)-1,3-benzenediacetonitrile; 3,5-Bis(1-cyano-1-methylethyl)benzyl-d12 Bromide; 3,5-Bis(2-cyanoprop-2-yl)benzyl-d12 Bromide; 2,2’-(5-Bromomethyl)-1,3-phenylene)-bis(methylpropionitrile)-d12; α,α,α',α'-(Tetramethyl-d12)-5-bromomethyl-1,3-benzenediacetonitrile

Database IDs

• PubChem SID: 164234185
• PubChem CID: 45040501

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3353786
• LogD (pH = 7.4): 4.3353786
• Log P: 4.3353786
• Molar Refractivity: 77.6332 cm^3
• Polarizability: 29.194998 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T291492

A labelled impurity of Anastrozole (A637425) (labelled impurity D).

REFERENCES

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