4-(9H-purin-6-yloxy)aniline

• ChemBase ID: 121301
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: c12c(ncnc1[nH]cn2)Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C11H9N5O/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,12H2,(H,13,14,15,16)
• InChIKey: ZZDVUPHUXKIONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(9H-purin-6-yloxy)aniline
• IUPAC Traditional name: 4-(9H-purin-6-yloxy)aniline
• Synonyms: 4-((9H-purin-6-yl)oxy)aniline

Database IDs

• PubChem SID: 162215654
• PubChem CID: 3786460

CALCULATED PROPERTIES

• Acid pKa: 9.048057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9548457
• LogD (pH = 7.4): 0.9592452
• Log P: 0.96927446
• Molar Refractivity: 62.8401 cm^3
• Polarizability: 23.684141 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true