5-iodoquinazolin-4-ol

• ChemBase ID: 248864
• Molecular Formular: C8H5IN2O
• Molecular Mass: 272.04257
• Monoisotopic Mass: 271.94466079
• SMILES: c12c(ncnc2cccc1I)O
• Canonical SMILES: Ic1cccc2c1c(O)ncn2
• InChI: InChI=1S/C8H5IN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
• InChIKey: NLTHTTIZUVYMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodoquinazolin-4-ol
• IUPAC Traditional name: 5-iodoquinazolin-4-ol
• Synonyms: 5-iodoquinazolin-4-ol

Database IDs

• MDL Number: MFCD09954850
• PubChem SID: 164304774
• PubChem CID: 34176148

CALCULATED PROPERTIES

• Acid pKa: 12.27422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6448982
• LogD (pH = 7.4): 2.6448934
• Log P: 2.6448991
• Molar Refractivity: 54.4574 cm^3
• Polarizability: 21.780308 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.852

Product Information

• Purity: 95%