6,7-dichloro(2,3,10a-13C3)-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one

• ChemBase ID: 160607
• Molecular Formular: C10H7Cl2N3O
• Molecular Mass: 259.06604451
• Monoisotopic Mass: 258.00668173
• SMILES: c1cc(c(c2c1N=[13C]1N(C2)[13CH2][13C](=O)N1)Cl)Cl
• Canonical SMILES: O=[13C]1N[13C]2=Nc3c(CN2[13CH2]1)c(Cl)c(cc3)Cl
• InChI: InChI=1S/C10H7Cl2N3O/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)/i4+1,8+1,10+1
• InChIKey: OTBXOEAOVRKTNQ-PTCNTQLJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro(2,3,10a-^1^3C₃)-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
• IUPAC Traditional name: 6,7-dichloro(2,3,10a-^1^3C₃)-1H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
• Synonyms: 6,7-Dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one-13C3; BL-4162A-13C3; BMY-26538-01-13C3; Agrylin-13C3; Tromboreductin-13C3; Xagrid-13C3; Anagrelide-13C3

Database IDs

• PubChem SID: 162254742
• PubChem CID: 57370129

CALCULATED PROPERTIES

• Acid pKa: 12.548792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9383392
• LogD (pH = 7.4): 1.9438572
• Log P: 1.9439309
• Molar Refractivity: 63.2506 cm^3
• Polarizability: 23.18002 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A637302

Labelled Anagrelide. A phosphodiesterase inhibitor with antiplatelet activity. Used as an antithrombocythemic.

REFERENCES

• Fleming, J.S., et al.: Thromb. Res., 15, 373 (1979)
• Seiler, S., et al.: J. Pharmacol. Exp. Ther., 243, 767 (1979)
• Silverstein, M. N., et al.: N. Engl. J. Med., 318, 1292 (1979)
• Spencer, C.M., et al.: Drugs, 47, 809 (1979)