2-chloro-6-ethoxy-4-methylquinoline

• ChemBase ID: 804511
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c1cc2c(cc1OCC)c(cc(n2)Cl)C
• Canonical SMILES: CCOc1ccc2c(c1)c(C)cc(n2)Cl
• InChI: InChI=1S/C12H12ClNO/c1-3-15-9-4-5-11-10(7-9)8(2)6-12(13)14-11/h4-7H,3H2,1-2H3
• InChIKey: NQOIHLYJWCVAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-ethoxy-4-methylquinoline
• IUPAC Traditional name: 2-chloro-6-ethoxy-4-methylquinoline
• Synonyms: 2-CHLORO-6-ETHOXY-4-METHYLQUINOLINE

Database IDs

• CAS Number: 857801-72-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.667644
• LogD (pH = 7.4): 3.66768
• Log P: 3.6676805
• Molar Refractivity: 62.0984 cm^3
• Polarizability: 24.991196 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%