N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}acetamide

• ChemBase ID: 159126
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: C1(=O)C[C@H](C(=NN1)c1ccc(cc1)NC(=O)C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C1=NNC(=O)C[C@H]1C
• InChI: InChI=1S/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/t8-/m1/s1
• InChIKey: GDZXNMWZXLDEKG-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl}acetamide
• Synonyms: (R)-N-[4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]-acetamide; OR-1896; (R)-N-Acetyl-6-(4-aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone

Database IDs

• CAS Number: 220246-81-1
• PubChem SID: 162253261
• PubChem CID: 9816296

CALCULATED PROPERTIES

• Acid pKa: 11.784695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78296596
• LogD (pH = 7.4): 0.78299415
• Log P: 0.7830106
• Molar Refractivity: 69.0709 cm^3
• Polarizability: 25.621233 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 219-221°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A168260

A metabolite of Levosimendan (L378000).

REFERENCES

• Rubinstein, A., et al.: J. Pharmacol. Met., 19, 213, (1988)
• Pollesello, P., et al.: J. Biol. Chem., 269, 28584(1988)
• Yokoshiki, H., et al.: Eur. J. Pharmacol., 333, 249 (1997)