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

• ChemBase ID: 170897
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1c(cn(c(=O)c1)c1ccccc1)CO
• Canonical SMILES: OCc1ccc(=O)n(c1)c1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-9-10-6-7-12(15)13(8-10)11-4-2-1-3-5-11/h1-8,14H,9H2
• InChIKey: YLTGBKWRQSGNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-1-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(hydroxymethyl)-1-phenylpyridin-2-one
• Synonyms: 5-(Hydroxymethyl)-1-phenyl-2(1H)-pyridinone5-Hydroxymethyl Pirfenidone; 5-Hydroxymethyl-N-phenyl-2-1H-pyridone

Database IDs

• CAS Number: 887406-49-7
• PubChem SID: 164226807
• PubChem CID: 11988811

CALCULATED PROPERTIES

• Acid pKa: 15.069309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8610865
• LogD (pH = 7.4): 0.86108655
• Log P: 0.86108655
• Molar Refractivity: 58.7763 cm^3
• Polarizability: 21.977114 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 110-111°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H948275

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