N-(4-fluorophenyl)-9H-purin-6-amine

• ChemBase ID: 169240
• Molecular Formular: C11H8FN5
• Molecular Mass: 229.2131232
• Monoisotopic Mass: 229.0763735
• SMILES: n1cnc2c(c1Nc1ccc(cc1)F)nc[nH]2
• Canonical SMILES: Fc1ccc(cc1)Nc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H8FN5/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)
• InChIKey: SCRHVVOELSYCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-9H-purin-6-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-9H-purin-6-amine
• Synonyms: N-(4-Fluorophenyl)-9H-purin-6-amine; N-(4-Fluorophenyl)-1H-purin-6-amine; 6-(4-Fluoroanilino)purine; NSC 21554; (4-Fluorophenyl)(9H-purin-6-yl)amine

Database IDs

• CAS Number: 73663-95-3
• PubChem SID: 162263372
• PubChem CID: 51998

CALCULATED PROPERTIES

• Acid pKa: 9.81426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8577772
• LogD (pH = 7.4): 1.878397
• Log P: 1.880541
• Molar Refractivity: 60.6015 cm^3
• Polarizability: 22.61308 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; DMSO
• Melting Point: 338°C