2-(quinolin-8-yl)acetic acid

• ChemBase ID: 31837
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(c2ncccc2ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cccc2c1nccc2
• InChI: InChI=1S/C11H9NO2/c13-10(14)7-9-4-1-3-8-5-2-6-12-11(8)9/h1-6H,7H2,(H,13,14)
• InChIKey: HXXDDZQNKIORGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-8-yl)acetic acid
• IUPAC Traditional name: quinolin-8-ylacetic acid
• Synonyms: Quinolin-8-yl-acetic acid; quinolin-8-ylacetic acid

Database IDs

• CAS Number: 152150-04-4
• MDL Number: MFCD08691265
• PubChem SID: 160995144
• PubChem CID: 16227542

CALCULATED PROPERTIES

• Acid pKa: 3.582158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5263958
• LogD (pH = 7.4): -1.1515776
• Log P: 1.0515115
• Molar Refractivity: 51.2869 cm^3
• Polarizability: 21.137476 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.301

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%