methyl 9H-purine-6-carboxylate

• ChemBase ID: 813765
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: c1nc2c(ncnc2[nH]1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C7H6N4O2/c1-13-7(12)5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H,8,9,10,11)
• InChIKey: HILMMWCZVHCJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62134-45-6

CALCULATED PROPERTIES

• Acid pKa: 9.454208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.109541304
• LogD (pH = 7.4): -0.11074915
• Log P: -0.107217014
• Molar Refractivity: 43.2387 cm^3
• Polarizability: 16.716513 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%