4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile

• ChemBase ID: 162254
• Molecular Formular: C15H10N2O
• Molecular Mass: 234.2527
• Monoisotopic Mass: 234.07931295
• SMILES: c1c(ccc(c1)C(c1ccc(cc1)C#N)O)C#N
• Canonical SMILES: OC(c1ccc(cc1)C#N)c1ccc(cc1)C#N
• InChI: InChI=1S/C15H10N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8,15,18H
• InChIKey: JNJWXPZHWUOYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile
• IUPAC Traditional name: 4-[(4-cyanophenyl)(hydroxy)methyl]benzonitrile
• Synonyms: 4,4'-(Hydroxymethylene)bisbenzonitrile; Bis(p-cyanophenyl)methanol; CGP 44645; Bis(4-cyanophenyl)methanol; 4,4'-Dicyanobenzhydrol

Database IDs

• CAS Number: 134521-16-7
• PubChem SID: 162256389
• PubChem CID: 10466550

CALCULATED PROPERTIES

• Acid pKa: 13.606906
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7023287
• LogD (pH = 7.4): 2.7023284
• Log P: 2.7023287
• Molar Refractivity: 68.5999 cm^3
• Polarizability: 26.034908 Å^3
• Polar Surface Area: 67.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - B422850

A metabolite of Letrozole.

REFERENCES

• Koyama, E., et al.: Ther. Drug Monit., 15, 224 (1993)
• Pfister, C., et al.: J. Pharm. Sci., 83, 520 (1993)
• Vander H.Y., et al.: J. Pharm. Biomed. Anal., 24, 723 (1993)
• Cohen, M., et al.: Clin. Cancer Res., 8, 665 (1993)