8-ethyl-2-methylquinoline-3-carboxylic acid

• ChemBase ID: 805336
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1c(c2c(cc1)cc(c(n2)C)C(=O)O)CC
• Canonical SMILES: CCc1cccc2c1nc(C)c(c2)C(=O)O
• InChI: InChI=1S/C13H13NO2/c1-3-9-5-4-6-10-7-11(13(15)16)8(2)14-12(9)10/h4-7H,3H2,1-2H3,(H,15,16)
• InChIKey: JJAMEZAXWWLCNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-2-methylquinoline-3-carboxylic acid
• IUPAC Traditional name: 8-ethyl-2-methylquinoline-3-carboxylic acid
• Synonyms: 8-ETHYL-2-METHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948291-31-4

CALCULATED PROPERTIES

• Polarizability: 24.64808 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.0560608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9169445
• LogD (pH = 7.4): -0.43405905
• Log P: 1.3903086
• Molar Refractivity: 61.4692 cm^3

PROPERTIES

Product Information

• Purity: 98%