7-benzyl-6-chloro-7H-purine

• ChemBase ID: 164139
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: n1cnc2c(c1Cl)n(cn2)Cc1ccccc1
• Canonical SMILES: Clc1ncnc2c1n(cn2)Cc1ccccc1
• InChI: InChI=1S/C12H9ClN4/c13-11-10-12(15-7-14-11)16-8-17(10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
• InChIKey: QOJVQOWYMWBZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-6-chloro-7H-purine
• IUPAC Traditional name: 7-benzyl-6-chloropurine
• Synonyms: 7-Benyl-6-chloro-9H-purine; 6-Chloro-7-(phenylmethyl)-7H-purine; NSC 25717; 6-Chloro-7-benzylpurine

Database IDs

• CAS Number: 1928-77-4
• PubChem SID: 162258274
• PubChem CID: 230632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4330044
• LogD (pH = 7.4): 2.4333646
• Log P: 2.4333692
• Molar Refractivity: 68.581 cm^3
• Polarizability: 25.51248 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C365043

A useful intermediate in the synthesis of 1-substituted adenines.

REFERENCES

• Brathe, A., et al.: Bioorg. Med. Chem. Lett., 13, 877 (2003)
• Laufer, S., et al.: J. Med. Chem., 48, 710 (2003)