4-chloro-6-nitroquinazoline

• ChemBase ID: 164408
• Molecular Formular: C8H4ClN3O2
• Molecular Mass: 209.58926
• Monoisotopic Mass: 208.99920406
• SMILES: c1c(cc2c(c1)ncnc2Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C8H4ClN3O2/c9-8-6-3-5(12(13)14)1-2-7(6)10-4-11-8/h1-4H
• InChIKey: LZOSFEDULGODDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-nitroquinazoline
• IUPAC Traditional name: 4-chloro-6-nitroquinazoline
• Synonyms: 4-Chloro-6-nitroquinazoline

Database IDs

• CAS Number: 19815-16-8
• MDL Number: MFCD00464269
• PubChem SID: 162258543
• PubChem CID: 11356257

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1892672
• LogD (pH = 7.4): 2.1892686
• Log P: 2.1892686
• Molar Refractivity: 50.9871 cm^3
• Polarizability: 19.900246 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Brown Solid
• Hydrophobicity(logP): 1.603

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - C374785

Intermediate in the preparation of anticancer agents and enzyme inhibitors.

REFERENCES

• Felts, A., et al.: Bioorg. Med. Chem. Lett., 19, 6623 (2009)
• Murai, M., et al.: Biochem., 48, 688 (2009)