2-[(2,8-dimethylquinolin-4-yl)oxy]acetic acid

• ChemBase ID: 16405
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c12c(nc(cc1OCC(=O)O)C)c(ccc2)C
• Canonical SMILES: Cc1cc(OCC(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C13H13NO3/c1-8-4-3-5-10-11(17-7-12(15)16)6-9(2)14-13(8)10/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: CXMXXTAIGYFCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,8-dimethylquinolin-4-yl)oxy]acetic acid
• IUPAC Traditional name: [(2,8-dimethylquinolin-4-yl)oxy]acetic acid
• Synonyms: (2,8-Dimethyl-quinolin-4-yloxy)-acetic acid

Database IDs

• MDL Number: MFCD00436394
• PubChem SID: 160979712
• PubChem CID: 648136

CALCULATED PROPERTIES

• Acid pKa: 3.776171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.114780605
• LogD (pH = 7.4): -0.6861309
• Log P: 0.14533636
• Molar Refractivity: 62.1598 cm^3
• Polarizability: 25.334692 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