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

• ChemBase ID: 248231
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: c1(c(=O)c(cn(c1)C)Br)N
• Canonical SMILES: Cn1cc(N)c(=O)c(c1)Br
• InChI: InChI=1S/C6H7BrN2O/c1-9-2-4(7)6(10)5(8)3-9/h2-3H,8H2,1H3
• InChIKey: XFHXHXLSNVIMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304141
• PubChem CID: 71758421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.59828705
• LogD (pH = 7.4): 0.59828794
• Log P: 0.59828794
• Molar Refractivity: 44.1453 cm^3
• Polarizability: 15.807338 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.045

Product Information

• Purity: 95%