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

• ChemBase ID: 288470
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: O=c1c(N)cc(Br)c[nH]1
• Canonical SMILES: Nc1cc(Br)c[nH]c1=O
• InChI: InChI=1S/C5H5BrN2O/c6-3-1-4(7)5(9)8-2-3/h1-2H,7H2,(H,8,9)
• InChIKey: ULOVLVWNSQNABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromo-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-amino-5-bromo-1H-pyridin-2-one
• Synonyms: 3-Amino-5-bromopyridin-2(1H)-one

Database IDs

• CAS Number: 98786-86-8
• MDL Number: MFCD03840438
• PubChem SID: 180674001
• PubChem CID: 13434515

CALCULATED PROPERTIES

• Acid pKa: 9.878776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.193859
• LogD (pH = 7.4): -0.19511434
• Log P: -0.19383898
• Molar Refractivity: 39.2044 cm^3
• Polarizability: 14.018228 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%