6-(2-methoxyphenyl)-2,2,4-trimethyl-1,2-dihydroquinoline

• ChemBase ID: 795984
• Molecular Formular: C19H21NO
• Molecular Mass: 279.37614
• Monoisotopic Mass: 279.1623143
• SMILES: c1cc2c(cc1c1c(cccc1)OC)C(=CC(N2)(C)C)C
• Canonical SMILES: COc1ccccc1c1ccc2c(c1)C(=CC(N2)(C)C)C
• InChI: InChI=1S/C19H21NO/c1-13-12-19(2,3)20-17-10-9-14(11-16(13)17)15-7-5-6-8-18(15)21-4/h5-12,20H,1-4H3
• InChIKey: QRLZVPMAUWNKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyphenyl)-2,2,4-trimethyl-1,2-dihydroquinoline
• IUPAC Traditional name: 6-(2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
• Synonyms: 6-(2-methoxyphenyl)-2,2,4-trimethyl-1,2-dihydroquinoline

Database IDs

• CAS Number: 666726-32-5

CALCULATED PROPERTIES

• Acid pKa: 18.568974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.286382
• LogD (pH = 7.4): 4.29318
• Log P: 4.2932673
• Molar Refractivity: 90.0634 cm^3
• Polarizability: 35.20767 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%