4-chloro-6-iodoquinazoline

• ChemBase ID: 68463
• Molecular Formular: C8H4ClIN2
• Molecular Mass: 290.48823
• Monoisotopic Mass: 289.91077382
• SMILES: n1cnc(c2cc(ccc12)I)Cl
• Canonical SMILES: Ic1ccc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C8H4ClIN2/c9-8-6-3-5(10)1-2-7(6)11-4-12-8/h1-4H
• InChIKey: BDAIUOPDSRAOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-iodoquinazoline
• IUPAC Traditional name: 4-chloro-6-iodoquinazoline
• Synonyms: 4-Chloro-6-iodoquinazoline; 6-Iodo-4-chloroquinazoline

Database IDs

• CAS Number: 98556-31-1
• MDL Number: MFCD01862193
• PubChem SID: 162034194
• PubChem CID: 11173809

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1782274
• LogD (pH = 7.4): 3.1782289
• Log P: 3.1782289
• Molar Refractivity: 58.0291 cm^3
• Polarizability: 23.122448 Å^3
• Polar Surface Area: 25.78 Å^2

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Dark Grey Solid
• Melting Point: 172-174°C; 173 - 175°C
• Hydrophobicity(logP): 2.956

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%

DETAILS

Toronto Research Chemicals - C367295

4-Chloro-6-iodoquinazoline is an intermediate in the synthesis of Lapatinib (L175800).

REFERENCES

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