2-(3-butoxyphenyl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 25371
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c1(c2c(nc(c1)c1cc(OCCCC)ccc1)ccc(c2)C)C(=O)O
• Canonical SMILES: CCCCOc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C21H21NO3/c1-3-4-10-25-16-7-5-6-15(12-16)20-13-18(21(23)24)17-11-14(2)8-9-19(17)22-20/h5-9,11-13H,3-4,10H2,1-2H3,(H,23,24)
• InChIKey: SSRGVEWUSAPTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-butoxyphenyl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-butoxyphenyl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(3-Butoxyphenyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420012
• PubChem SID: 160988678
• PubChem CID: 25218871

CALCULATED PROPERTIES

• Acid pKa: 3.5846357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5808418
• LogD (pH = 7.4): 2.149335
• Log P: 5.5012083
• Molar Refractivity: 97.3777 cm^3
• Polarizability: 40.094048 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false