4-bromo-1,2-dihydropyridin-2-one

• ChemBase ID: 287650
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: O=c1cc(Br)cc[nH]1
• Canonical SMILES: Brc1cc[nH]c(=O)c1
• InChI: InChI=1S/C5H4BrNO/c6-4-1-2-7-5(8)3-4/h1-3H,(H,7,8)
• InChIKey: SSLMGOKTIUIZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-bromo-1H-pyridin-2-one
• Synonyms: 4-Bromopyridin-2(1H)-one

Database IDs

• CAS Number: 36953-37-4
• MDL Number: MFCD00234041
• PubChem SID: 180673181
• PubChem CID: 817115

CALCULATED PROPERTIES

• Acid pKa: 10.309274
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.69016033
• LogD (pH = 7.4): 0.68969244
• Log P: 0.6901663
• Molar Refractivity: 35.5795 cm^3
• Polarizability: 12.841665 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%