4-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 68822
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(=O)cc(cc[nH]1)OC
• Canonical SMILES: COc1cc[nH]c(=O)c1
• InChI: InChI=1S/C6H7NO2/c1-9-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)
• InChIKey: BZIUQZRSHNDQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-methoxy-1H-pyridin-2-one
• Synonyms: 4-Methoxy-2(1H)-pyridinone

Database IDs

• CAS Number: 52545-13-8
• PubChem SID: 162034552
• PubChem CID: 817715

CALCULATED PROPERTIES

• Acid pKa: 11.213654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26932502
• LogD (pH = 7.4): -0.26938337
• Log P: -0.26932427
• Molar Refractivity: 34.6888 cm^3
• Polarizability: 12.494071 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%