2-oxo-3-(quinolin-2-yl)propanoic acid

• ChemBase ID: 253517
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: n1c(CC(=O)C(=O)O)ccc2c1cccc2
• Canonical SMILES: OC(=O)C(=O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C12H9NO3/c14-11(12(15)16)7-9-6-5-8-3-1-2-4-10(8)13-9/h1-6H,7H2,(H,15,16)
• InChIKey: PBCZPMGLYKFSIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-(quinolin-2-yl)propanoic acid
• IUPAC Traditional name: 2-oxo-3-(quinolin-2-yl)propanoic acid
• Synonyms: 2-oxo-3-quinolin-2-ylpropanoic acid

Database IDs

• MDL Number: MFCD09040557
• PubChem SID: 164309427
• PubChem CID: 257964

CALCULATED PROPERTIES

• Acid pKa: 3.089727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19430555
• LogD (pH = 7.4): -0.99489474
• Log P: 1.4620655
• Molar Refractivity: 56.2609 cm^3
• Polarizability: 23.04302 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%