6-chloro-4-phenyl-1,2-dihydroquinazolin-2-one

• ChemBase ID: 113097
• Molecular Formular: C14H9ClN2O
• Molecular Mass: 256.68706
• Monoisotopic Mass: 256.0403406
• SMILES: c1(nc(=O)[nH]c2c1cc(cc2)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(=O)[nH]2)c1ccccc1
• InChI: InChI=1S/C14H9ClN2O/c15-10-6-7-12-11(8-10)13(17-14(18)16-12)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
• InChIKey: DBKIXSRJBMRMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-phenyl-1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 6-chloro-4-phenyl-1H-quinazolin-2-one
• Synonyms: 6-Chloro-4-phenyl-1H-quinazolin-2-one

Database IDs

• CAS Number: 4797-43-7
• MDL Number: MFCD00563518
• PubChem SID: 162097750
• PubChem CID: 63204

CALCULATED PROPERTIES

• Acid pKa: 10.169504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5202544
• LogD (pH = 7.4): 3.5195622
• Log P: 3.5202632
• Molar Refractivity: 71.9351 cm^3
• Polarizability: 26.63553 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.357

Product Information

• Purity: 95+%