3-(6-oxo-6,9-dihydro-3H-purin-9-yl)propanoic acid

• ChemBase ID: 163729
• Molecular Formular: C8H8N4O3
• Molecular Mass: 208.17412
• Monoisotopic Mass: 208.05964014
• SMILES: n1c[nH]c2c(c1=O)ncn2CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnc2c1[nH]cnc2=O
• InChI: InChI=1S/C8H8N4O3/c13-5(14)1-2-12-4-11-6-7(12)9-3-10-8(6)15/h3-4H,1-2H2,(H,13,14)(H,9,10,15)
• InChIKey: MKWZIJJOHBDENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-oxo-6,9-dihydro-3H-purin-9-yl)propanoic acid
• IUPAC Traditional name: 3-(6-oxo-3H-purin-9-yl)propanoic acid
• Synonyms: 1,6-Dihydro-6-oxo-9H-purine-9-propanoic Acid; 9H-Hypoxanthin-9-ylpropionic Acid; NSC 79667; 7N-[1-(2-Carboxy)ethyl]allopurinol

Database IDs

• CAS Number: 34397-00-7
• PubChem SID: 162257864
• PubChem CID: 254922

CALCULATED PROPERTIES

• Acid pKa: 3.7763858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4286416
• LogD (pH = 7.4): -4.30836
• Log P: -0.8954027
• Molar Refractivity: 49.9828 cm^3
• Polarizability: 18.252779 Å^3
• Polar Surface Area: 96.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous Acid
• Apperance: Pale Beige Solid
• Melting Point: 275-277°C (dec.)

Safety Information

• Storage Condition: Refrigerator