2-{3-[1-cyano-1-(2H3)methyl(2H3)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl}-2-(2H3)methyl(2H3)propanenitrile

• ChemBase ID: 160610
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c1c(cc(cc1Cn1cncn1)C(C)(C)C#N)C(C)(C)C#N
• Canonical SMILES: N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn1ncnc1)(C)C
• InChI: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
• InChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-cyano-1-(^2H₃)methyl(^2H₃)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl}-2-(^2H₃)methyl(^2H₃)propanenitrile
• IUPAC Traditional name: 2-{3-[1-cyano-1-(^2H₃)methyl(^2H₃)ethyl]-5-(1,2,4-triazol-1-ylmethyl)phenyl}-2-(^2H₃)methyl(^2H₃)propanenitrile
• Synonyms: α1,α1,α3,α3-(Tetramethyl-d12)-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile; 2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropiononitrile-d12; Anastrazole-d12; Anastrol-d12; Arimidex-d12; ICI-D 1033-d12; ZD 1033-d12; Anastrozole-d12

Database IDs

• PubChem SID: 162254745
• PubChem CID: 44256128

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0282323
• LogD (pH = 7.4): 3.028452
• Log P: 3.0284548
• Molar Refractivity: 97.4729 cm^3
• Polarizability: 32.013126 Å^3
• Polar Surface Area: 78.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Melting Point: 83-85°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A637427

Labelled Anastrozole, an aromatase inhibitor. Used as an antineoplastic.

REFERENCES

• Plourde, P.V., et al.: Breast Cancer Res. Treat., 30, 103 (1994)
• Buzdar, A.U., et al.: Cancer, 79, 730 (1997)