6-chloro-4-(2-chlorophenyl)quinazoline-2-carboxylic acid

• ChemBase ID: 164121
• Molecular Formular: C15H8Cl2N2O2
• Molecular Mass: 319.14222
• Monoisotopic Mass: 317.99628287
• SMILES: c1cc(cc2c1nc(nc2c1ccccc1Cl)C(=O)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)C(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C15H8Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-14(18-12)15(20)21)9-3-1-2-4-11(9)17/h1-7H,(H,20,21)
• InChIKey: WPSNLOADPUPVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(2-chlorophenyl)quinazoline-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-(2-chlorophenyl)quinazoline-2-carboxylic acid
• Synonyms: 6-Chloro-4-(o-chlorophenyl)-2-quinazolinecarboxylic Acid; Wy 17033; 6-Chloro-4-(2-chlorophenyl)-2-quinazolinecarboxylic Acid

Database IDs

• CAS Number: 54643-79-7
• PubChem SID: 162258256
• PubChem CID: 12211233

CALCULATED PROPERTIES

• Acid pKa: 2.3717713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7691823
• LogD (pH = 7.4): 1.293837
• Log P: 4.8736377
• Molar Refractivity: 80.0914 cm^3
• Polarizability: 33.084152 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C364865

6-Chloro-4-(2-chlorophenyl)-2-quinazolinecarboxylic Acid is a metabolite of Lorazepam (L469850).

REFERENCES

• Schillings, R.T., et al.: Drug Metab. Dispos., 3, 85 (1975)