6,7-dichloro-2H,3H,5H,10H-imidazo[2,1-b]quinazolin-2-one hydrochloride

• ChemBase ID: 312688
• Molecular Formular: C10H8Cl3N3O
• Molecular Mass: 292.54902
• Monoisotopic Mass: 290.97329493
• SMILES: c1c(c(c2c(c1)NC1=NC(=O)CN1C2)Cl)Cl.Cl
• Canonical SMILES: O=C1N=C2N(C1)Cc1c(N2)ccc(c1Cl)Cl.Cl
• InChI: InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H
• InChIKey: TVWRQCIPWUCNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-2H,3H,5H,10H-imidazo[2,1-b]quinazolin-2-one hydrochloride
• IUPAC Traditional name: agrylin hydrochloride
• Synonyms: Anagrelide hydrochloride

Database IDs

• CAS Number: 58579-51-4

CALCULATED PROPERTIES

• Acid pKa: 8.938326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6838198
• LogD (pH = 7.4): 1.6721959
• Log P: 1.683975
• Molar Refractivity: 62.8172 cm^3
• Polarizability: 23.189508 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PDE

Product Information

• Salt Data: Hydrochloride