5-iodoquinazoline-2,4-diol

• ChemBase ID: 289751
• Molecular Formular: C8H5IN2O2
• Molecular Mass: 288.04197
• Monoisotopic Mass: 287.93957541
• SMILES: Oc1nc(O)c2c(I)cccc2n1
• Canonical SMILES: Oc1nc2cccc(c2c(n1)O)I
• InChI: InChI=1S/C8H5IN2O2/c9-4-2-1-3-5-6(4)7(12)11-8(13)10-5/h1-3H,(H2,10,11,12,13)
• InChIKey: JOWFYZSYJYZBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodoquinazoline-2,4-diol
• IUPAC Traditional name: 5-iodoquinazoline-2,4-diol
• Synonyms: 5-Iodoquinazoline-2,4-diol

Database IDs

• CAS Number: 33140-34-0
• PubChem SID: 180675282
• PubChem CID: 34176104

CALCULATED PROPERTIES

• Acid pKa: 11.9378805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0201197
• LogD (pH = 7.4): 3.0201075
• Log P: 3.02012
• Molar Refractivity: 56.3843 cm^3
• Polarizability: 22.477272 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%