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

• ChemBase ID: 256556
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: n1(c(=O)ccc(c1)Br)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(Br)ccc1=O
• InChI: InChI=1S/C7H6BrNO3/c8-5-1-2-6(10)9(3-5)4-7(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: XQGZLHVWYFHNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051292
• PubChem SID: 164312466
• PubChem CID: 16778801

CALCULATED PROPERTIES

• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.8069754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2429955
• LogD (pH = 7.4): -3.1016688
• Log P: 0.39182565
• Molar Refractivity: 46.5608 cm^3
• Polarizability: 17.19621 Å^3

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%