6-bromo-2-cyclohexyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 90155
• Molecular Formular: C14H15BrN2O
• Molecular Mass: 307.1857
• Monoisotopic Mass: 306.03677511
• SMILES: [nH]1c(nc2ccc(cc2c1=O)Br)C1CCCCC1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)[nH]c(n2)C1CCCCC1
• InChI: InChI=1S/C14H15BrN2O/c15-10-6-7-12-11(8-10)14(18)17-13(16-12)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17,18)
• InChIKey: KAHRETGNIHZMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-cyclohexyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-bromo-2-cyclohexyl-3H-quinazolin-4-one
• Synonyms: 6-Bromo-2-cyclohexylquinazolin-4(3H)-one

Database IDs

• PubChem SID: 162104727
• PubChem CID: 26967053

CALCULATED PROPERTIES

• Acid pKa: 9.825211
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6536696
• LogD (pH = 7.4): 3.6543922
• Log P: 3.6556954
• Molar Refractivity: 76.2149 cm^3
• Polarizability: 28.08608 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant