(5R)-6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 160402
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: C1(=O)C[C@H](C(=NN1)c1ccc(cc1)N)C
• Canonical SMILES: C[C@@H]1CC(=O)NN=C1c1ccc(cc1)N
• InChI: InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1
• InChIKey: GDMRFHZLKNYRRO-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: (5R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: (5R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone; OR-1855; (R)-6-(4-Aminophenyl)-4,5-dihydro-5-methyl-3(2H)-pyridazinone; (R)-6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

Database IDs

• CAS Number: 101328-85-2
• PubChem SID: 162254537
• PubChem CID: 10465484

CALCULATED PROPERTIES

• Acid pKa: 11.787519
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08536208
• LogD (pH = 7.4): 0.6987103
• Log P: 0.7163743
• Molar Refractivity: 58.9083 cm^3
• Polarizability: 21.869774 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 202-204°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A622630

A metabolite of Levosimendan.

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)