6-chloro-4-(2-chlorophenyl)quinazoline-2-carbaldehyde

• ChemBase ID: 84809
• Molecular Formular: C15H8Cl2N2O
• Molecular Mass: 303.14282
• Monoisotopic Mass: 302.00136825
• SMILES: n1c(c2cc(ccc2nc1C=O)Cl)c1ccccc1Cl
• Canonical SMILES: O=Cc1nc2ccc(cc2c(n1)c1ccccc1Cl)Cl
• InChI: InChI=1S/C15H8Cl2N2O/c16-9-5-6-13-11(7-9)15(19-14(8-20)18-13)10-3-1-2-4-12(10)17/h1-8H
• InChIKey: VUUITUUENPOMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(2-chlorophenyl)quinazoline-2-carbaldehyde
• IUPAC Traditional name: 6-chloro-4-(2-chlorophenyl)quinazoline-2-carbaldehyde
• Synonyms: 6-Chloro-4-(o-chlorophenyl)-2-quinazolinecarboxaldehyde; Lorazepam Impurity C; 6-Chloro-4-(2-chlorophenyl)-2-quinazolinecarboxaldehyde; 6-chloro-4-(2-chlorophenyl)quinazoline-2-carboxaldehyde; 6-chloro-4-(2-chlorophenyl)quinazoline-2-carbaldehyde

Database IDs

• CAS Number: 93955-15-8
• MDL Number: MFCD01570906
• PubChem SID: 162071925
• PubChem CID: 617488

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3966274
• LogD (pH = 7.4): 5.396628
• Log P: 5.396628
• Molar Refractivity: 79.406 cm^3
• Polarizability: 32.652958 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C365200

An impurity of the anxiolytic and anticonvulsant drug Lorazepam (L469850).

REFERENCES

• Wang, H. et al.: Yao. Fen. Zaz., 29, 1985 (2009)
• Dabas, P.C. et al.: Drug Dev. Ind. Pharm., 14, 133 (2009)