5-(hydroxymethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 43873
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1=C(C(CC(=O)N1)CO)c1ccccc1
• Canonical SMILES: OCC1CC(=O)NN=C1c1ccccc1
• InChI: InChI=1S/C11H12N2O2/c14-7-9-6-10(15)12-13-11(9)8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,12,15)
• InChIKey: UAYIYEKRCXWKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 5-(hydroxymethyl)-6-phenyl-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 5-(Hydroxymethyl)-6-phenyl-4,5-dihydro-2H-pyridazin-3-one; 5-(Hydroxymethyl)-6-phenyl-4,5-dihydro-3(2H)-pyridazinone

Database IDs

• CAS Number: 23239-13-6
• MDL Number: MFCD01692709
• PubChem SID: 162048636
• PubChem CID: 98415

CALCULATED PROPERTIES

• Acid pKa: 11.781191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26448324
• LogD (pH = 7.4): 0.26451248
• Log P: 0.26452905
• Molar Refractivity: 55.9826 cm^3
• Polarizability: 21.357853 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%