9-[(2-chloro-6-fluorophenyl)methyl]-9H-purin-6-amine

• ChemBase ID: 160774
• Molecular Formular: C12H9ClFN5
• Molecular Mass: 277.6847632
• Monoisotopic Mass: 277.05305121
• SMILES: n1cnc2c(c1N)ncn2Cc1c(cccc1F)Cl
• Canonical SMILES: Fc1cccc(c1Cn1cnc2c1ncnc2N)Cl
• InChI: InChI=1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)
• InChIKey: NAPNOSFRRMHNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2-chloro-6-fluorophenyl)methyl]-9H-purin-6-amine
• IUPAC Traditional name: arprinocid
• Synonyms: 9-[(2-Chloro-6-fluorophenyl)methyl]-9H-purin-6-amine; 6-Amino-9-(2-chloro-6-fluorobenzyl)purine; Arpocox; MK 302; Arprinocid

Database IDs

• CAS Number: 55779-18-5
• PubChem SID: 162254909
• PubChem CID: 41574

CALCULATED PROPERTIES

• Acid pKa: 18.583483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0160909
• LogD (pH = 7.4): 2.161663
• Log P: 2.163883
• Molar Refractivity: 71.1298 cm^3
• Polarizability: 26.295551 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: 242-244°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A735500

A Coccidiostat used in veterinary medicine.

REFERENCES

• Guerbet, M., et al.: Environ. Toxicol., 17, 7 (2002)
• Gonzalez-Diaz, H., et al.: Bioorg. Med. Chem., 15, 962 (2002)