CAS No.54711-39-6,7-(DiethylaMino)couMarin-3-carbaldehyde Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54711-39-6
Name:	7-(DiethylaMino)couMarin-3-carbaldehyde
Article Data:	49

Formula:	C₁₄H₁₅NO₃
Molecular Weight:	245.278
Synonyms:	7-Diethylamino-2-oxo-chromene-3-carbaldehyde;7-(Diethylamino)-2-oxo-2H-chromene-3-carbaldehyde;
Density:	1.273 g/cm³
Melting Point:	84-85 °C
Boiling Point:	452.7 °C at 760 mmHg
Flash Point:	227.6 °C
PSA:	50.52000
LogP:	2.45170

Synthetic route

: C17H22N2O2

: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

Conditions

Conditions	Yield
With sodium periodate In tetrahydrofuran; water at 20℃; for 2h;	96.9%
With sodium periodate In tetrahydrofuran; water at 20℃;	75%
With sodium periodate In tetrahydrofuran; water at 20℃; for 1h;	43%
With sodium periodate In tetrahydrofuran; water at 20℃; for 1h;	43%

: (E)-7-(diethylamino)-4-[2-(dimethylamino)vinyl]-2H-chromen-2-one

: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

Conditions

Conditions	Yield
With sodium periodate In tetrahydrofuran; water at 20℃; for 1.5h;	80%
With sodium periodate In tetrahydrofuran; water at 20℃; for 1.5h;	75%

: 91-44-1
7-diethylamino-4-methylcoumarin

: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

Conditions

Conditions	Yield
With selenium(IV) oxide In toluene for 48h; Reflux; Inert atmosphere;	79.2%
With selenium(IV) oxide In 5,5-dimethyl-1,3-cyclohexadiene for 12h; Reflux;	63%
With selenium(IV) oxide In 5,5-dimethyl-1,3-cyclohexadiene Reflux;	61%

: 67-56-1
methanol

: 88861-43-2
4-(diazomethyl)-7-(diethylamino)coumarin

A: 1427703-97-6
C15H19NO3

B: C15H19NO3

C: C15H19NO3

D: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

E: 54711-38-5
7-(diethylamino)-4-(hydroxymethyl)-2H-chromen-2-one

Conditions

Conditions	Yield
With water at 20℃; for 48h; Irradiation; Photolysis;	A 19% B 2.3% C 38% D 35% E 3.3%

...Expand

: 91-44-1
7-diethylamino-4-methylcoumarin

A: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

B: 54711-38-5
7-(diethylamino)-4-(hydroxymethyl)-2H-chromen-2-one

C: 54711-40-9
7-(diethylamino)-4-carboxy coumarin

Conditions

Conditions	Yield
With oxygen In ethanol Mechanism; Quantum yield; Irradiation; variation of concentration;

...Expand

: 91-68-9
3-diethylaminophenol

: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: zinc(II) chloride / neat (no solvent) / 0.5 h / 50 °C / Milling 2: selenium(IV) oxide / 5,5-dimethyl-1,3-cyclohexadiene / 12 h / Reflux View Scheme
Multi-step reaction with 5 steps 1: toluene / 16 h / 110 °C 2: triethylamine / dichloromethane / 2 h / -20 °C / Inert atmosphere 3: bis(η3-allyl-μ-chloropalladium(II)); triphenylphosphine / tetrahydrofuran / 2 h / 60 °C / Reflux 4: hexane; water; 1,4-dioxane / 0.08 h / 24 - 26 °C 5: sodium periodate / hexane; water; 1,4-dioxane / 2 h / 24 - 26 °C View Scheme
Multi-step reaction with 2 steps 1: zinc(II) chloride / neat (no solvent, solid phase) / 0.5 h / 50 °C / Milling 2: selenium(IV) oxide / 5,5-dimethyl-1,3-cyclohexadiene / Reflux View Scheme
Multi-step reaction with 2 steps 1: zinc(II) chloride / ethanol / 5 h / Reflux 2: selenium(IV) oxide / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / Reflux View Scheme

: 64369-55-7
7-(diethylamino)-4-hydroxy-2H-chromen-2-one

: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: triethylamine / dichloromethane / 2 h / -20 °C / Inert atmosphere 2: bis(η3-allyl-μ-chloropalladium(II)); triphenylphosphine / tetrahydrofuran / 2 h / 60 °C / Reflux 3: hexane; water; 1,4-dioxane / 0.08 h / 24 - 26 °C 4: sodium periodate / hexane; water; 1,4-dioxane / 2 h / 24 - 26 °C View Scheme

: 7-(diethylamino)-2-oxo-2H-chromen-4-yl trifluoromethanesulfonate

: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: bis(η3-allyl-μ-chloropalladium(II)); triphenylphosphine / tetrahydrofuran / 2 h / 60 °C / Reflux 2: hexane; water; 1,4-dioxane / 0.08 h / 24 - 26 °C 3: sodium periodate / hexane; water; 1,4-dioxane / 2 h / 24 - 26 °C View Scheme

: 7-(diethylamino)-4-vinyl-2H-chromen-2-one

: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hexane; water; 1,4-dioxane / 0.08 h / 24 - 26 °C 2: sodium periodate / hexane; water; 1,4-dioxane / 2 h / 24 - 26 °C View Scheme

: C15H17NO6Os

: 54711-39-6
7-(diethylamino)-2-oxo-2H-1-benzopyran-4-carboxaldehyde

Conditions

Conditions	Yield
With sodium periodate In 1,4-dioxane; hexane; water at 24 - 26℃; for 2h;	190 mg

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Specification

The 2H-1-Benzopyran-4-carboxaldehyde, 7-(diethylamino)-2-oxo-, with the CAS registry number 54711-39-6, is also known as 7-Diethylamino-2-oxo-chromene-3-carbaldehyde. This chemical's molecular formula is C₁₄H₁₅NO₃ and molecular weight is 245.27. What's more, its systematic name is 7-(diethylamino)-2-oxo-2H-chromene-3-carbaldehyde.

Physical properties of 2H-1-Benzopyran-4-carboxaldehyde, 7-(diethylamino)-2-oxo- are: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.05; (4)ACD/LogD (pH 7.4): 3.05; (5)ACD/BCF (pH 5.5): 122.01; (6)ACD/BCF (pH 7.4): 122.28; (7)ACD/KOC (pH 5.5): 1083.33; (8)ACD/KOC (pH 7.4): 1085.78; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 69.95 cm³; (15)Molar Volume: 192.6 cm³; (16)Polarizability: 27.73×10^-24cm³; (17)Surface Tension: 59.7 dyne/cm; (18)Density: 1.273 g/cm³; (19)Flash Point: 227.6 °C; (20)Enthalpy of Vaporization: 71.19 kJ/mol; (21)Boiling Point: 452.7 °C at 760 mmHg; (22)Vapour Pressure: 2.2E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 7-diethylamino-4-methyl-chromen-2-one by heating. This reaction will need reagent SeO₂ and solvent xylene with the reaction time of 8 hours. The yield is about 41%.

2H-1-Benzopyran-4-carboxaldehyde, 7-(diethylamino)-2-oxo- can be prepared by 7-diethylamino-4-methyl-chromen-2-one by heating

Uses of 2H-1-Benzopyran-4-carboxaldehyde, 7-(diethylamino)-2-oxo-: it can be used to produce C₂₁H₂₃N₃O₄S at the ambient temperature. It will need solvent ethanol with the reaction time of 8 hours. The yield is about 88%.

2H-1-Benzopyran-4-carboxaldehyde, 7-(diethylamino)-2-oxo- can be used to produce C21H23N3O4S at the ambient temperature

You can still convert the following datas into molecular structure:
(1)SMILES: O=CC\1=C\c2c(OC/1=O)cc(cc2)N(CC)CC
(2)Std. InChI: InChI=1S/C14H15NO3/c1-3-15(4-2)12-6-5-10-7-11(9-16)14(17)18-13(10)8-12/h5-9H,3-4H2,1-2H3
(3)Std. InChIKey: HWQSZPUCHJKWLS-UHFFFAOYSA-N