4-(9H-purin-6-yloxy)benzoic acid

• ChemBase ID: 120034
• Molecular Formular: C12H8N4O3
• Molecular Mass: 256.21692
• Monoisotopic Mass: 256.05964014
• SMILES: c12c(ncnc1[nH]cn2)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C12H8N4O3/c17-12(18)7-1-3-8(4-2-7)19-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,17,18)(H,13,14,15,16)
• InChIKey: ZJERBMKACLBCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214387
• PubChem CID: 49651893

CALCULATED PROPERTIES

• Acid pKa: 4.261999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.19464947
• LogD (pH = 7.4): -1.5438205
• Log P: 1.4557834
• Molar Refractivity: 65.3959 cm^3
• Polarizability: 24.915054 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true