9-benzyl-6-chloro-9H-purine

• ChemBase ID: 164140
• Molecular Formular: C12H9ClN4
• Molecular Mass: 244.67966
• Monoisotopic Mass: 244.05157399
• SMILES: n1cnc2c(c1Cl)ncn2Cc1ccccc1
• Canonical SMILES: Clc1ncnc2c1ncn2Cc1ccccc1
• InChI: InChI=1S/C12H9ClN4/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
• InChIKey: NKEFCVAMNJICJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-6-chloro-9H-purine
• IUPAC Traditional name: 9-benzyl-6-chloropurine
• Synonyms: 9-Benyl-6-chloro-9H-purine; 6-Chloro-9-benzylpurine

Database IDs

• CAS Number: 1928-76-3
• PubChem SID: 162258275
• PubChem CID: 230631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4756327
• LogD (pH = 7.4): 2.4758244
• Log P: 2.4758267
• Molar Refractivity: 66.9608 cm^3
• Polarizability: 25.519205 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Off-White Solid
• Melting Point: 86-87°C

DETAILS

Toronto Research Chemicals - C365045

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

REFERENCES

• Braendvang, M., et al.: Bioorg. Med. Chem., 13, 6360 (2005)
• Vik, A., et al.: Bioorg. Med. Chem., 15, 4016 (2005)