6-chloro-4-phenylquinazoline-2-carbaldehyde

• ChemBase ID: 164603
• Molecular Formular: C15H9ClN2O
• Molecular Mass: 268.69776
• Monoisotopic Mass: 268.0403406
• SMILES: c1c(cc2c(c1)nc(nc2c1ccccc1)C=O)Cl
• Canonical SMILES: O=Cc1nc2ccc(cc2c(n1)c1ccccc1)Cl
• InChI: InChI=1S/C15H9ClN2O/c16-11-6-7-13-12(8-11)15(18-14(9-19)17-13)10-4-2-1-3-5-10/h1-9H
• InChIKey: WZOTYGIIBJPOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-phenylquinazoline-2-carbaldehyde
• IUPAC Traditional name: 6-chloro-4-phenylquinazoline-2-carbaldehyde
• Synonyms: 6-Chloro-4-phenyl-2-quinazolinecarboxaldehyde; 6-Chloro-4-phenylquinazolin-2-carboxaldehyde; 6-Chloro-4-phenylquinazolin-2-carboxaldehyde

Database IDs

• CAS Number: 5958-05-4
• PubChem SID: 162258738
• PubChem CID: 555754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.832438
• LogD (pH = 7.4): 4.83244
• Log P: 4.83244
• Molar Refractivity: 74.6012 cm^3
• Polarizability: 30.813917 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C379720

The degradation product of Oxazepam (O845700), a benzodiazepine derivative. Controlled Substance.

REFERENCES

• Zimak, J. et al.: Cesko-Slov. Farmac., 33, 55(1984)
• Gasparic, J. et al.: Coll. Czech. Chem. Comm., 44, 2243 (1984)