4-(bromomethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1,2-dihydroquinoline

• ChemBase ID: 795985
• Molecular Formular: C19H20BrNO
• Molecular Mass: 358.2722
• Monoisotopic Mass: 357.07282627
• SMILES: c1cc2c(cc1c1c(cccc1)OC)C(=CC(N2)(C)C)CBr
• Canonical SMILES: BrCC1=CC(C)(C)Nc2c1cc(cc2)c1ccccc1OC
• InChI: InChI=1S/C19H20BrNO/c1-19(2)11-14(12-20)16-10-13(8-9-17(16)21-19)15-6-4-5-7-18(15)22-3/h4-11,21H,12H2,1-3H3
• InChIKey: YBBJDCWTMOYSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 666726-33-6

CALCULATED PROPERTIES

• Acid pKa: 18.439753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5501676
• LogD (pH = 7.4): 4.5525527
• Log P: 4.552583
• Molar Refractivity: 97.8726 cm^3
• Polarizability: 37.622448 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%