9H-purine-8-carboxylic acid

• ChemBase ID: 813766
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1(nc2cncnc2[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1nc2c([nH]1)ncnc2
• InChI: InChI=1S/C6H4N4O2/c11-6(12)5-9-3-1-7-2-8-4(3)10-5/h1-2H,(H,11,12)(H,7,8,9,10)
• InChIKey: QAJJXAGDCARCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-purine-8-carboxylic acid
• IUPAC Traditional name: 9H-purine-8-carboxylic acid
• Synonyms: 9H-purine-8-carboxylic acid

Database IDs

• CAS Number: 28128-23-6

CALCULATED PROPERTIES

• Acid pKa: 2.896659
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4916825
• LogD (pH = 7.4): -3.618465
• Log P: -1.228048
• Molar Refractivity: 38.3188 cm^3
• Polarizability: 14.6594 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%