9H-purine-6-carboxylic acid

• ChemBase ID: 815817
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1nc2c(ncnc2[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C6H4N4O2/c11-6(12)4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,11,12)(H,7,8,9,10)
• InChIKey: CIEQXUBLKKQRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-purine-6-carboxylic acid
• IUPAC Traditional name: 6-carboxypurine
• Synonyms: 9H-PURINE-6-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 0.20944698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.448282
• LogD (pH = 7.4): -3.1268427
• Log P: -2.417173
• Molar Refractivity: 38.4696 cm^3
• Polarizability: 14.660397 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%