6-(4-methoxyphenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 60073
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1[nH]c(=O)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C11H10N2O2/c1-15-9-4-2-8(3-5-9)10-6-7-11(14)13-12-10/h2-7H,1H3,(H,13,14)
• InChIKey: HEKMSRLHSLEVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(4-methoxyphenyl)-2H-pyridazin-3-one
• Synonyms: 2-(4-Methoxyphenyl)propan-2-ol-d6; 4-Methoxy-α,α-dimethylbenzenemethanol-d6; p-Methoxy-α,α-dimethyl-benzyl Alcohol-d6; (p-Methoxyphenyl)dimethylcarbinol-d6; Dimethyl(p-methoxyphenyl)carbinol-d6; 4-Methoxycumyl Alcohol-d6; 2-p-Anisyl-2-propanol-d6; 6-(4-Methoxyphenyl)pyridazin-3(2H)-one

Database IDs

• CAS Number: 400865-61-4
• MDL Number: MFCD02679807
• PubChem SID: 162025814
• PubChem CID: 2810166

CALCULATED PROPERTIES

• Acid pKa: 10.345606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2022055
• LogD (pH = 7.4): 1.2017754
• Log P: 1.2022113
• Molar Refractivity: 57.1666 cm^3
• Polarizability: 21.167337 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - A674027

Labelled 2-p-Anisyl-2-propanol (A674025). 2-p-Anisyl-2-propanol is an intermediate used in the production of Nabilone (N200000).

REFERENCES

• Obach, R., et al.: Drug Metab. Disposition, 29, 1599 (2001)