6-iodo-1,4-dihydroquinazolin-4-one

• ChemBase ID: 171698
• Molecular Formular: C8H5IN2O
• Molecular Mass: 272.04257
• Monoisotopic Mass: 271.94466079
• SMILES: c1c(cc2c(c1)[nH]cnc2=O)I
• Canonical SMILES: Ic1ccc2c(c1)c(=O)nc[nH]2
• InChI: InChI=1S/C8H5IN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
• InChIKey: PUGXMZKDRVGIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-iodo-1H-quinazolin-4-one
• Synonyms: 6-Iodo-4(3H)-quinazolinone; 6-Iodo-4(1H)-quinazolinone; 6-Iodo-4-quinazolinol; 6-Iodo-1H-quinazolin-4-one; 6-Iodo-3,4-dihydroquinazolin-4-one; 6-Iodo-3H-quinazolin-4-one; 6-Iodo-4-quinazolone; 6-Iodoquinazolin-4-ol; 6-Iodoquinazolin-4-one

Database IDs

• CAS Number: 16064-08-7
• MDL Number: MFCD05662719
• PubChem SID: 164227608
• PubChem CID: 763741

CALCULATED PROPERTIES

• Acid pKa: 8.519272
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1709018
• LogD (pH = 7.4): 2.1411312
• Log P: 2.171297
• Molar Refractivity: 55.8285 cm^3
• Polarizability: 20.461552 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 286-288°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - I719580

6-Iodoquinazolin-4-one is an intermediate in the synthesis of Lapatinib (L175800).

REFERENCES

• Petrov, K., et al.: Bioorg. Med. Chem. Lett., 16, 4686 (2006)