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

• ChemBase ID: 60796
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n12c(=NCC2)c2c([nH]c1=O)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c2=NCCn12
• InChI: InChI=1S/C10H9N3O/c14-10-12-8-4-2-1-3-7(8)9-11-5-6-13(9)10/h1-4H,5-6H2,(H,12,14)
• InChIKey: DHPVDUHIDQLHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15201962
• PubChem SID: 162026537
• PubChem CID: 5384812

CALCULATED PROPERTIES

• Acid pKa: 13.859671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6281397
• LogD (pH = 7.4): 1.0269698
• Log P: 1.0354363
• Molar Refractivity: 53.6576 cm^3
• Polarizability: 19.29126 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false