3-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

• ChemBase ID: 259206
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: n1(c(=O)ccc(c1)Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cc(Br)ccc1=O
• InChI: InChI=1S/C8H8BrNO3/c9-6-1-2-7(11)10(5-6)4-3-8(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: JNSJIXFQKHIHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(5-bromo-2-oxopyridin-1-yl)propanoic acid
• Synonyms: 3-(5-bromo-2-oxo-1,2-dihydropyridin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09807368
• PubChem SID: 164315116
• PubChem CID: 18069799

CALCULATED PROPERTIES

• Acid pKa: 3.3915918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.466774
• LogD (pH = 7.4): -2.7761872
• Log P: 0.6288384
• Molar Refractivity: 51.2602 cm^3
• Polarizability: 18.979824 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%