2-[(2,6-dimethylquinolin-4-yl)oxy]acetic acid

• ChemBase ID: 16404
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12c(nc(cc1OCC(=O)O)C)ccc(c2)C
• Canonical SMILES: Cc1cc(OCC(=O)O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C13H13NO3/c1-8-3-4-11-10(5-8)12(6-9(2)14-11)17-7-13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: OEQRGGLRXZNHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylquinolin-4-yl)oxy]acetic acid
• IUPAC Traditional name: [(2,6-dimethylquinolin-4-yl)oxy]acetic acid
• Synonyms: (2,6-Dimethyl-quinolin-4-yloxy)-acetic acid

Database IDs

• MDL Number: MFCD00436392
• PubChem SID: 160979711
• PubChem CID: 652289

CALCULATED PROPERTIES

• Acid pKa: 3.7597475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.100816555
• LogD (pH = 7.4): -0.61430293
• Log P: 0.12635402
• Molar Refractivity: 62.1598 cm^3
• Polarizability: 25.33321 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false