2-(quinolin-3-yl)acetic acid

• ChemBase ID: 275040
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c2c(cc(c1)CC(=O)O)cccc2
• Canonical SMILES: OC(=O)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H9NO2/c13-11(14)6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H,6H2,(H,13,14)
• InChIKey: GQOJGBVTUSRBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-3-yl)acetic acid
• IUPAC Traditional name: quinolin-3-ylacetic acid
• Synonyms: 2-(quinolin-3-yl)acetic acid

Database IDs

• MDL Number: MFCD03412554
• PubChem SID: 164330950
• PubChem CID: 604482

CALCULATED PROPERTIES

• Acid pKa: 3.5876458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5153412
• LogD (pH = 7.4): -1.1543242
• Log P: 1.0171769
• Molar Refractivity: 51.2869 cm^3
• Polarizability: 21.136887 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%