(2E)-3-(2-oxo-1,2-dihydroquinolin-3-yl)prop-2-enoic acid

• ChemBase ID: 233839
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(=O)[nH]c2c(cc1/C=C/C(=O)O)cccc2
• Canonical SMILES: OC(=O)/C=C/c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C12H9NO3/c14-11(15)6-5-9-7-8-3-1-2-4-10(8)13-12(9)16/h1-7H,(H,13,16)(H,14,15)/b6-5+
• InChIKey: OURWGONIRUVXGY-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-oxo-1,2-dihydroquinolin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(2-hydroxyquinolin-3-yl)acrylic acid

Database IDs

• MDL Number: MFCD00840132
• PubChem SID: 164289749
• PubChem CID: 1215324

CALCULATED PROPERTIES

• Acid pKa: 4.244025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28229886
• LogD (pH = 7.4): -1.443613
• Log P: 1.5594119
• Molar Refractivity: 61.597 cm^3
• Polarizability: 21.957146 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.91

Product Information

• Purity: 95%