2-Heptyl-4-oxo-1,4-dihydroquinoline-3-carbaldehyde

Base Information

• Chemical Name: 2-Heptyl-4-oxo-1,4-dihydroquinoline-3-carbaldehyde
• CAS No.: 402718-53-0
• Molecular Formula: C17H21NO2
• Molecular Weight: 271.35400
• Hs Code.: 2933499090
• DSSTox Substance ID: DTXSID10432575
• Nikkaji Number: J2.891.369I
• Wikidata: Q72481420
• Mol file: 402718-53-0.mol

Synonyms:2-Heptyl-4-oxo-1,4-dihydroquinoline-3-carbaldehyde;402718-53-0;2-heptyl-4-oxo-1H-quinoline-3-carbaldehyde;3-formyl-2-heptyl-4(1H)-quinolone;2-Heptyl-1,4-dihydro-4-oxo-3-quinolinecarboxaldehyde;SCHEMBL3971017;DTXSID10432575;YDGMJDFKESRTIZ-UHFFFAOYSA-N;2-Heptyl-3-formyl-4(1H)-quinolone;AKOS015899643;SB69241;W-202660

Chemical Property of 2-Heptyl-4-oxo-1,4-dihydroquinoline-3-carbaldehyde

Chemical Property:

• Boiling Point: 407.1±45.0 °C(Predicted)
• PKA: 1.30±0.70(Predicted)
• PSA: 49.93000
• Density: 1.108
• LogP: 3.85350
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 271.157228913
• Heavy Atom Count: 20
• Complexity: 387

Purity/Quality:

98%min ^*data from raw suppliers

2-Heptyl-4-oxo-1,4-dihydroquinoline-3-carbaldehyde 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)C=O

Technology Process of 2-Heptyl-4-oxo-1,4-dihydroquinoline-3-carbaldehyde

There total 10 articles about 2-Heptyl-4-oxo-1,4-dihydroquinoline-3-carbaldehyde which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 60.0%

2-heptyl-quinolin-4(1H)-one (40522-46-1) + hexamethylenetetramine (100-97-0) → 3-formyl-2-heptyl-4-quinolone (402718-53-0)

Guidance literature:

2-heptyl-quinolin-4(1H)-one; hexamethylenetetramine;

With water; trifluoroacetic acid;

DOI:10.1016/j.tetlet.2010.09.013

Reference yield: 44.0%

2-heptylquinolone + hexamethylenetetramine (100-97-0) → 3-formyl-2-heptyl-4-quinolone (402718-53-0)

Guidance literature:

With hydrogenchloride; trifluoroacetic acid; In methanol; water;

Reference yield: 20.5%

2-heptyl-quinolin-4-ol hydrochloride (42405-64-1,857762-23-3) + trifluoroacetic acid (76-05-1) → 3-formyl-2-heptyl-4-quinolone (402718-53-0)

Guidance literature:

2-heptyl-quinolin-4-ol hydrochloride; With hexamethylenetetramine; for 0.25h; Inert atmosphere;

trifluoroacetic acid; for 16h; Inert atmosphere; Reflux;

DOI:10.1039/c6cc06295d

upstream raw materials:

hexamethylenetetramine

2-heptyl-quinolin-4(1H)-one

n-octanoic acid chloride

5-(1-hydroxyoctylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

Refernces

• 1、 Reen, F. Jerry,Clarke, Sarah L.,Legendre, Claire,McSweeney, Christina M.,Eccles, Kevin S.,Lawrence, Simon E.,O'Gara, Fergal,McGlacken, Gerard P.. "Structure-function analysis of the C-3 position in analogues of microbial behavioural modulators HHQ and PQS". supporting information. p. 8903 - 8910. Retrieved 2013/01/15.
• 2、 -. "Novel autoinducer molecules and uses therefor". . . Retrieved 2008/06/13.