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

• ChemBase ID: 133228
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: C[C@@H]1C(=O)NC2=Nc3cccc(c3CN12)Cl
• Canonical SMILES: O=C1NC2=Nc3c(CN2[C@@H]1C)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)/t6-/m1/s1
• InChIKey: BHZFZYLBVSWUMT-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-6-chloro-3-methyl-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
• IUPAC Traditional name: (3R)-6-chloro-3-methyl-1H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
• Synonyms: Ro 13-6438; Quazinone

Database IDs

• CAS Number: 70018-51-8
• MDL Number: MFCD00211176
• PubChem SID: 24278669; 162227505
• PubChem CID: 6603980

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

Physical Property

• Solubility: ethanol: soluble1 mg/mL
• Apperance: white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PDE3A(5139), PDE3B(5140)

DETAILS

Sigma Aldrich - Q3504

Biochem/physiol Actions
Phosphodiesterase III (PDE3) inhibitor.