5-amino-3-bromo-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 236669
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: n1(c(=O)c(cc(c1)N)Br)C
• Canonical SMILES: Nc1cn(C)c(=O)c(c1)Br
• InChI: InChI=1S/C6H7BrN2O/c1-9-3-4(8)2-5(7)6(9)10/h2-3H,8H2,1H3
• InChIKey: ACEXOLGEPCXWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-bromo-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-amino-3-bromo-1-methylpyridin-2-one
• Synonyms: 5-amino-3-bromo-1-methyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD22369832
• PubChem SID: 164292579
• PubChem CID: 71755757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.029394424
• LogD (pH = 7.4): 0.029831514
• Log P: 0.029837089
• Molar Refractivity: 44.1011 cm^3
• Polarizability: 15.807382 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.185

Product Information

• Purity: 95%