2-propylquinoline-4-carboxylic acid

• ChemBase ID: 57025
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1ccc2c(c1)c(cc(n2)CCC)C(=O)O
• Canonical SMILES: CCCc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C13H13NO2/c1-2-5-9-8-11(13(15)16)10-6-3-4-7-12(10)14-9/h3-4,6-8H,2,5H2,1H3,(H,15,16)
• InChIKey: GHWNIFKWPIVEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-propylquinoline-4-carboxylic acid
• Synonyms: 2-Propylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 1019-03-0
• MDL Number: MFCD01325647
• PubChem SID: 162061788
• PubChem CID: 854375

CALCULATED PROPERTIES

• Acid pKa: 3.6830666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.139981
• LogD (pH = 7.4): -0.28806037
• Log P: 2.812412
• Molar Refractivity: 61.0549 cm^3
• Polarizability: 24.729641 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false