4-(2-methoxyethoxy)quinoline-2-carboxylic acid

• ChemBase ID: 244137
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: n1c(cc(c2c1cccc2)OCCOC)C(=O)O
• Canonical SMILES: COCCOc1cc(nc2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-17-6-7-18-12-8-11(13(15)16)14-10-5-3-2-4-9(10)12/h2-5,8H,6-7H2,1H3,(H,15,16)
• InChIKey: DXCUSGFEDABNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)quinoline-2-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyethoxy)quinoline-2-carboxylic acid
• Synonyms: 4-(2-methoxyethoxy)quinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD18570109
• PubChem SID: 164300047
• PubChem CID: 21426374

CALCULATED PROPERTIES

• Acid pKa: 0.9904135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.045692626
• LogD (pH = 7.4): -0.9876029
• Log P: 0.0135368
• Molar Refractivity: 64.3702 cm^3
• Polarizability: 26.170364 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.657

Product Information

• Purity: 95%