6-[4-(difluoromethoxy)-3-methoxyphenyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 2628
• Molecular Formular: C12H10F2N2O3
• Molecular Mass: 268.2162064
• Monoisotopic Mass: 268.06594863
• SMILES: O=c1[nH]nc(cc1)c1cc(c(cc1)OC(F)F)OC
• Canonical SMILES: COc1cc(ccc1OC(F)F)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
• InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(difluoromethoxy)-3-methoxyphenyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[4-(difluoromethoxy)-3-methoxyphenyl]-2H-pyridazin-3-one; zardaverine
• Synonyms: 6-(4-Difluoromethoxy-3-Methoxy-Phenyl)-2h-Pyridazin-3-One; 6-(4-Difluoromethoxy-3-methoxyphenyl)-3(2H)-pyridazinone; Zardaverine

Database IDs

• CAS Number: 101975-10-4
• MDL Number: MFCD00867059
• PubChem SID: 24278784; 160966077; 46506162
• PubChem CID: 5723

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.34496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9712927
• LogD (pH = 7.4): 1.9708618
• Log P: 1.9712983
• Molar Refractivity: 63.6387 cm^3
• Polarizability: 23.309723 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.33
• LOG S: -3.43
• Solubility (Water): 9.93e-02 g/l

PROPERTIES

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), PDE4A(5141), PDE4B(5142), PDE4C(5143), PDE4D(5144), PDE5A(8654), PDE7A(5150)rat ... Pde2a(81743), Pde4a(25638)

Product Information

• Potency: 1.1 μM IC50 (for PDE IV); 2.5 μM IC50 (for PDE III)

DETAILS

DrugBank - DB02918

Drug information: experimental

Sigma Aldrich - Z3003

Biochem/physiol Actions
Selective inhibitor of phosphodiesterase III/IV (PDE3/4).1