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

• ChemBase ID: 31981
• Molecular Formular: C8H10BrNO3
• Molecular Mass: 248.0739
• Monoisotopic Mass: 246.98440519
• SMILES: n1(c(=O)cccc1)CCC(=O)O.Br
• Canonical SMILES: OC(=O)CCn1ccccc1=O.Br
• InChI: InChI=1S/C8H9NO3.BrH/c10-7-3-1-2-5-9(7)6-4-8(11)12;/h1-3,5H,4,6H2,(H,11,12);1H
• InChIKey: SRDWIAFPYJIWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,2-dihydropyridin-1-yl)propanoic acid hydrobromide
• IUPAC Traditional name: 3-(2-oxopyridin-1-yl)propanoic acid hydrobromide
• Synonyms: 3-(2-Oxo-2H-pyridin-1-yl)-propionic acid hydrobromide

Database IDs

• MDL Number: MFCD11506643
• PubChem SID: 160995288
• PubChem CID: 46736566

CALCULATED PROPERTIES

• Acid pKa: 4.32171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2487171
• LogD (pH = 7.4): -2.9915469
• Log P: -0.04446599
• Molar Refractivity: 43.726 cm^3
• Polarizability: 16.03812 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false