6-chloro-3-methyl-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one

• ChemBase ID: 105175
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: CC1N2Cc3c(Cl)cccc3N=C2NC1=O
• Canonical SMILES: O=C1NC2=Nc3c(CN2C1C)c(Cl)ccc3
• InChI: InChI=1S/C11H10ClN3O/c1-6-10(16)14-11-13-9-4-2-3-8(12)7(9)5-15(6)11/h2-4,6H,5H2,1H3,(H,13,14,16)
• InChIKey: BHZFZYLBVSWUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
• IUPAC Traditional name: 6-chloro-3-methyl-1H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
• Synonyms: QUAZINONE

Database IDs

• CAS Number: 70018-51-8
• PubChem SID: 162091979
• PubChem CID: 5000

CALCULATED PROPERTIES

• Acid pKa: 12.762094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8925238
• LogD (pH = 7.4): 1.9084418
• Log P: 1.9086504
• Molar Refractivity: 62.9397 cm^3
• Polarizability: 23.039463 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02158986

(Ro 136438)
Purity: 98%
Potent inhibitor of cGMP-inhibited phosphodiesterase.

REFERENCES

• Holck, M., et al., J. Cardiovasc. Pharmacol., 6: 520, (1984).