6-[4-(1H-imidazol-1-yl)phenyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 153741
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: c1cc(ccc1C1=NNC(=O)CC1)n1ccnc1
• Canonical SMILES: O=C1CCC(=NN1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C13H12N4O/c18-13-6-5-12(15-16-13)10-1-3-11(4-2-10)17-8-7-14-9-17/h1-4,7-9H,5-6H2,(H,16,18)
• InChIKey: VXMYWVMXSWJFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(1H-imidazol-1-yl)phenyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: imazodan
• Synonyms: 4,5-Dihydro-6-[4-(1H-imidazol-1-yl)phenyl]-3(2H)-pyridazinone; Cl 914; Imazodan

Database IDs

• CAS Number: 84243-58-3
• MDL Number: MFCD00867109
• PubChem SID: 162247880; 24278485
• PubChem CID: 55918

CALCULATED PROPERTIES

• Acid pKa: 11.796807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3211162
• LogD (pH = 7.4): 0.2820067
• Log P: 0.32
• Molar Refractivity: 77.5818 cm^3
• Polarizability: 25.97133 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble50 mg/mL, clear, yellow
• Apperance: yellow, 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)rat ... Pde3a(50678)

Product Information

• Purity: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C13H12N4O

DETAILS

Sigma Aldrich - I0782

Biochem/physiol Actions
Selective phoshodiesterase III (PDE3) inhibitor.