imidazo[1,2-a]pyrimidine-5,7-diol

• ChemBase ID: 66762
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: c12nc(cc(n1ccn2)O)O
• Canonical SMILES: Oc1cc(O)n2c(n1)ncc2
• InChI: InChI=1S/C6H5N3O2/c10-4-3-5(11)9-2-1-7-6(9)8-4/h1-3,11H,(H,7,8,10)
• InChIKey: BELWUABPSOOYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: imidazo[1,2-a]pyrimidine-5,7-diol
• IUPAC Traditional name: imidazo[1,2-a]pyrimidine-5,7-diol
• Synonyms: 5-Hydroxyimidazo[1,2-a]pyrimidin-7(1H)-one; 5,7-Dihydroxyimidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 51647-90-6
• MDL Number: MFCD09834820
• PubChem SID: 162032498
• PubChem CID: 13465980

CALCULATED PROPERTIES

• Acid pKa: 9.734473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11813006
• LogD (pH = 7.4): -0.11808809
• Log P: -0.116087206
• Molar Refractivity: 38.3182 cm^3
• Polarizability: 13.715706 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: >260°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%