5-(methoxymethyl)-1-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 170899
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1c(cn(c(=O)c1)c1ccccc1)COC
• Canonical SMILES: COCc1ccc(=O)n(c1)c1ccccc1
• InChI: InChI=1S/C13H13NO2/c1-16-10-11-7-8-13(15)14(9-11)12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: ZTXAUNYKSHLMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-1-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(methoxymethyl)-1-phenylpyridin-2-one
• Synonyms: 5-(Methoxymethyl)-1-phenyl-2(1H)-pyridinone; 5-Hydroxymethyl-N-phenyl-2-1H-pyridone, Methyl Ether

Database IDs

• CAS Number: 914918-69-7
• PubChem SID: 164226809
• PubChem CID: 11988939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.504213
• LogD (pH = 7.4): 1.504213
• Log P: 1.504213
• Molar Refractivity: 63.5275 cm^3
• Polarizability: 23.89264 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 67-68°C

DETAILS

Toronto Research Chemicals - H948280

A metabolite of Pirfenidone, a new drug to treat patients with kidney disease who have diabetes.