6-ethoxy-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 805281
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1cc2c(cc1OCC)cc(c(n2)C)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(n2)C)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-3-17-10-4-5-12-9(6-10)7-11(13(15)16)8(2)14-12/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: LHZRQQXTWTXFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-ethoxy-2-methylquinoline-3-carboxylic acid
• Synonyms: 6-ETHOXY-2-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948289-62-1

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.1808956
• Log P: 0.5637388
• Molar Refractivity: 63.0388 cm^3
• Polarizability: 25.3882 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.0612442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.153611

PROPERTIES

Product Information

• Purity: 98%