2-(4-oxo-1,4-dihydroquinolin-1-yl)acetic acid

• ChemBase ID: 124299
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C11H9NO3/c13-10-5-6-12(7-11(14)15)9-4-2-1-3-8(9)10/h1-6H,7H2,(H,14,15)
• InChIKey: IVUSDAZOMBVFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-1,4-dihydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (4-oxoquinolin-1-yl)acetic acid
• Synonyms: 2-(4-oxo-1,4-dihydroquinolin-1-yl)acetic acid; 2-(4-oxoquinolin-1(4H)-yl)acetic acid; (4-oxo-1(4H)-quinolinyl)acetic acid

Database IDs

• CAS Number: 56600-94-3
• MDL Number: MFCD11557432
• PubChem SID: 162218652
• PubChem CID: 22766108

CALCULATED PROPERTIES

• Acid pKa: 3.952855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29103285
• LogD (pH = 7.4): -1.9216846
• Log P: 1.2638457
• Molar Refractivity: 55.3381 cm^3
• Polarizability: 20.291111 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds