2-(bromomethyl)-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-5-one

• ChemBase ID: 39669
• Molecular Formular: C11H10BrN3O
• Molecular Mass: 280.1206
• Monoisotopic Mass: 279.00072396
• SMILES: n12c(=NC(C2)CBr)c2c([nH]c1=O)cccc2
• Canonical SMILES: BrCC1Cn2c(=N1)c1ccccc1[nH]c2=O
• InChI: InChI=1S/C11H10BrN3O/c12-5-7-6-15-10(13-7)8-3-1-2-4-9(8)14-11(15)16/h1-4,7H,5-6H2,(H,14,16)
• InChIKey: JSCJDSWNQUYDRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-5-one
• IUPAC Traditional name: 2-(bromomethyl)-2H,3H,6H-imidazo[1,2-c]quinazolin-5-one
• Synonyms: 2-(Bromomethyl)-2,6-dihydroimidazo[1,2-c]-quinazolin-5(3H)-one; 2-(bromomethyl)-2,6-dihydroimidazo[1,2-c]quinazolin-5(3H)-one

Database IDs

• CAS Number: 139047-54-4
• MDL Number: MFCD08056599
• PubChem SID: 161002976
• PubChem CID: 14955531

CALCULATED PROPERTIES

• Acid pKa: 13.856635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9021778
• LogD (pH = 7.4): 1.9446193
• Log P: 1.9451884
• Molar Refractivity: 65.6546 cm^3
• Polarizability: 23.907513 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%