5-(benzyloxy)-3-bromo-2-(hydroxymethyl)-1,4-dihydropyridin-4-one

• ChemBase ID: 50695
• Molecular Formular: C13H12BrNO3
• Molecular Mass: 310.14328
• Monoisotopic Mass: 309.00005525
• SMILES: c1(c(=O)c(c[nH]c1CO)OCc1ccccc1)Br
• Canonical SMILES: OCc1[nH]cc(c(=O)c1Br)OCc1ccccc1
• InChI: InChI=1S/C13H12BrNO3/c14-12-10(7-16)15-6-11(13(12)17)18-8-9-4-2-1-3-5-9/h1-6,16H,7-8H2,(H,15,17)
• InChIKey: PVZXXDSYWBIVEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-3-bromo-2-(hydroxymethyl)-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-(benzyloxy)-3-bromo-2-(hydroxymethyl)-1H-pyridin-4-one
• Synonyms: 5-(Benzyloxy)-3-bromo-2-(hydroxymethyl)-4(1H)-pyridinone

Database IDs

• MDL Number: MFCD14581626
• PubChem SID: 162055458
• PubChem CID: 45588412

CALCULATED PROPERTIES

• Acid pKa: 6.888012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8283114
• LogD (pH = 7.4): 1.2790034
• Log P: 1.8448842
• Molar Refractivity: 73.9197 cm^3
• Polarizability: 27.296448 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 225 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%