ethyl 9H-purine-6-carboxylate

• ChemBase ID: 813764
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: c1nc2c(ncnc2[nH]1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C8H8N4O2/c1-2-14-8(13)6-5-7(11-3-9-5)12-4-10-6/h3-4H,2H2,1H3,(H,9,10,11,12)
• InChIKey: MPKAIUJOHFMCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 9H-purine-6-carboxylate
• IUPAC Traditional name: ethyl 9H-purine-6-carboxylate
• Synonyms: ethyl 9H-purine-6-carboxylate

Database IDs

• CAS Number: 40769-66-2

CALCULATED PROPERTIES

• Acid pKa: 9.453972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24729343
• LogD (pH = 7.4): 0.24605815
• Log P: 0.24959093
• Molar Refractivity: 47.9873 cm^3
• Polarizability: 18.5419 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%