3-amino-5-bromo-1-ethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 240983
• Molecular Formular: C7H9BrN2O
• Molecular Mass: 217.06316
• Monoisotopic Mass: 215.98982492
• SMILES: c1(c(=O)c(cn(c1)CC)Br)N
• Canonical SMILES: CCn1cc(N)c(=O)c(c1)Br
• InChI: InChI=1S/C7H9BrN2O/c1-2-10-3-5(8)7(11)6(9)4-10/h3-4H,2,9H2,1H3
• InChIKey: IVQPJXIZBXFPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromo-1-ethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-amino-5-bromo-1-ethylpyridin-4-one
• Synonyms: 3-amino-5-bromo-1-ethyl-1,4-dihydropyridin-4-one

Database IDs

• MDL Number: MFCD22578458
• PubChem SID: 164296893
• PubChem CID: 71756678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.955095
• LogD (pH = 7.4): 0.9550959
• Log P: 0.9550959
• Molar Refractivity: 48.8939 cm^3
• Polarizability: 17.603455 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): -0.516

Product Information

• Purity: 95%