3-Formyl-6-isopropylchromone

Base Information

• Chemical Name: 3-Formyl-6-isopropylchromone
• CAS No.: 49619-58-1
• Molecular Formula: C13H12O3
• Molecular Weight: 216.236
• Hs Code.: 2932999099
• European Community (EC) Number: 624-175-3
• DSSTox Substance ID: DTXSID90350965
• Nikkaji Number: J134.999F
• Wikidata: Q72479304
• Metabolomics Workbench ID: 73928
• ChEMBL ID: CHEMBL314229
• Mol file: 49619-58-1.mol

Synonyms:3-Formyl-6-isopropylchromone;49619-58-1;6-Isopropyl-4-oxo-4H-chromene-3-carbaldehyde;6-Isopropyl-4-oxo-4H-1-benzopyran-3-carboxaldehyde;4h-1-benzopyran-6-isopropyl-4-oxo-3-carboxaldehyde;4-oxo-6-propan-2-ylchromene-3-carbaldehyde;6-Isopropylchromone-3-carboxaldehyde;CHEMBL314229;4-oxo-6-(propan-2-yl)-4H-chromene-3-carbaldehyde;MFCD00192183;SCHEMBL127098;6-isopropyl-4-oxo-4h-1-benzopuran-3-carboxaldehyde;DTXSID90350965;3-Formyl-6-isopropylchromone, 99%;BDBM50131082;AKOS015889650;AC-4715;BP-12446;6-isopropyl-4-oxo-chromene-3-carbaldehyde;CS-0215127;F0856;FT-0639872;EN300-22565;A24902;T72519;6-Isopropyl-4-Oxo-4H-1-Benzopuran-3-Carboxal Dehyde;Z147646894;4H-1-Benzopyran-3-carboxaldehyde, 6-(1-methylethyl)-4-oxo-;6-Isopropyl-4-oxo-4H-1-benzopuran-3-carboxaldehyde;AM-3;3-Cyano-4-methony-2-(1H)-pyridinone

Chemical Property of 3-Formyl-6-isopropylchromone

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 8.96E-05mmHg at 25°C
• Melting Point: 98-100 °C(lit.)
• Refractive Index: 1.622
• Boiling Point: 339.8 °C at 760 mmHg
• Flash Point: 150.2 °C
• PSA: 47.28000
• Density: 1.259 g/cm³
• LogP: 2.72890
• Solubility.: soluble in Methanol
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.078644241
• Heavy Atom Count: 16
• Complexity: 330

Purity/Quality:

99% ^*data from raw suppliers

3-Formyl-6-isopropylchromone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C1=CC2=C(C=C1)OC=C(C2=O)C=O
• Uses: 3-Formyl-6-isopropylchromone is the suitable reagent used in a study to investigate the multidrug resistance reversal by some 3- formylchromones in human colon cancer and mouse lymphoma cells transfected with the human MDR1 gene.

Technology Process of 3-Formyl-6-isopropylchromone

There total 5 articles about 3-Formyl-6-isopropylchromone 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: 50.0%

1-(2-hydroxy-5-isopropylphenyl)ethanone (1634-36-2) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-formyl-6-isopropylchromone (49619-58-1)

Guidance literature:

With trichlorophosphate; at 50 ℃;

DOI:10.1016/S0960-894X(03)00479-7

Reference yield:

4-isopropylphenyl acetate (2664-32-6) → 3-formyl-6-isopropylchromone (49619-58-1)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / various solvent(s) / 100 °C

2: 50 percent / POCl₃ / 50 °C

With aluminium trichloride; trichlorophosphate; In various solvent(s); 2: Vilsmeier-Haack reaction;

DOI:10.1016/S0960-894X(03)00479-7

Reference yield:

4-Isopropylphenol (99-89-8) → 3-formyl-6-isopropylchromone (49619-58-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent / pyridine / CH₂Cl₂ / 20 °C

2: AlCl₃ / various solvent(s) / 100 °C

3: 50 percent / POCl₃ / 50 °C

With pyridine; aluminium trichloride; trichlorophosphate; In dichloromethane; 3: Vilsmeier-Haack reaction;

DOI:10.1016/S0960-894X(03)00479-7

upstream raw materials:

1-(2-hydroxy-5-isopropylphenyl)ethanone

N,N-dimethyl-formamide

4-Isopropylphenol

4-isopropylphenyl acetate

Downstream raw materials:

6-isopropyl-4-oxo-4H-1-benzopyran-3-carbonitrile

2-benzo[1,3]dioxol-5-yl-6-isopropyl-4-(4-methoxy-phenyl)-2H-chromene-3-carboxylic acid methyl ester

[3-(4-fluorobenzoyl)-4-hydroxyphenyl]-(2-hydroxy-5-isopropylphenyl)methanone

[3-(2-fluorobenzoyl)-4-hydroxyphenyl]-(2-hydroxy-5-isopropylphenyl)methanone