2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25396
• Molecular Formular: C18H15NO3
• Molecular Mass: 293.3166
• Monoisotopic Mass: 293.10519335
• SMILES: n1c2c(c(cc1c1cc(OC)ccc1)C(=O)O)cccc2C
• Canonical SMILES: COc1cccc(c1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C18H15NO3/c1-11-5-3-8-14-15(18(20)21)10-16(19-17(11)14)12-6-4-7-13(9-12)22-2/h3-10H,1-2H3,(H,20,21)
• InChIKey: FTBPGONXYWLYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-methoxyphenyl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(3-Methoxyphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 107027-41-8
• MDL Number: MFCD03075217
• PubChem SID: 160988703
• PubChem CID: 3741994

CALCULATED PROPERTIES

• Acid pKa: 3.5856035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2604702
• LogD (pH = 7.4): 0.8266569
• Log P: 4.177309
• Molar Refractivity: 83.5041 cm^3
• Polarizability: 34.55538 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false