7-methoxy-2,2,4-trimethyl-1,2-dihydroquinoline

• ChemBase ID: 173181
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c1(ccc2c(c1)NC(C=C2C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)NC(C=C2C)(C)C
• InChI: InChI=1S/C13H17NO/c1-9-8-13(2,3)14-12-7-10(15-4)5-6-11(9)12/h5-8,14H,1-4H3
• InChIKey: VNIQAUZZZWOJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,2,4-trimethyl-1,2-dihydroquinoline
• IUPAC Traditional name: 7-methoxy-2,2,4-trimethyl-1H-quinoline
• Synonyms: 1,2-Dihydro-7-methoxy-2,2,4-trimethylquinoline; 2,2,4-Trimethyl-7-methoxy-1,2-dihydroquinoline; 7-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline

Database IDs

• CAS Number: 1810-74-8
• PubChem SID: 164229091
• PubChem CID: 643478

CALCULATED PROPERTIES

• Acid pKa: 18.189142
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6408455
• LogD (pH = 7.4): 2.645976
• Log P: 2.6460419
• Molar Refractivity: 64.9272 cm^3
• Polarizability: 24.154716 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Toronto Research Chemicals - M271100

7-Methoxy-2,2,4-trimethyl-1,2-dihydroquinoline is a 1,2-dihydroquinoline derivative with antiinflammatory activity. IT is used in the preparation of fluorescent dyes biological microscopy and nanoscopy.

REFERENCES

• Wang, Q. et al.: ACS Chem. Biol., 5, 887 (2010)
• Belov, V.N. et al.: Chem. Eur. J., 15, 10762 (2010)