CAS No.3468-01-7,3-Methylflavone-8-carboxylic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3468-01-7
Name:	3-Methylflavone-8-carboxylic acid
Article Data:	5

Formula:	C₁₇H₁₂O₄
Molecular Weight:	280.28
Synonyms:	8-Carboxy-3-methylflavone;3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylicacid;
EINECS:	222-425-2
Density:	1.336 g/cm³
Melting Point:	234-236 °C
Boiling Point:	485.1 °C at 760 mmHg
Flash Point:	183.3 °C
Appearance:	White crystalline solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	67.51000
LogP:	3.46660

Synthetic route

: methyl 2-benzoyloxy-3-propionylbenzoate

: 3468-01-7
3-methylflavone-8-carboxylic acid

Conditions

Conditions	Yield
Stage #1: methyl 2-benzoyloxy-3-propionylbenzoate With aluminum oxide at 165℃; for 4h; Stage #2: With sodium hydroxide In methanol; water at 75 - 80℃; for 1.5h; Temperature;	88%

: 103085-54-7
8-formyl-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran

: 3468-01-7
3-methylflavone-8-carboxylic acid

Conditions

Conditions	Yield
With dihydrogen peroxide In butanone at 90 - 95℃; for 44h;	85%
With nitric acid In benzene Product distribution; Heating; various concentrations of HNO3.;	85%

: 3-methyl-2-phenyl-8-(1-propenyl)-4H-1-benzopyran-4-one

: 3468-01-7
3-methylflavone-8-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 94 percent / NaBr, H2SO4 / acetonitrile; H2O / 2.83 h / 45 °C / electrolysis 2: 1) H2SO4; 2) electrolysis / 1) MeOH, 60 deg C, 40 min; 2) 60 deg C, 48 h. 3: 85 percent / HNO3 / benzene / Heating; various concentrations of HNO3. View Scheme
Multi-step reaction with 4 steps 1: 94 percent / NaBr, H2SO4 / acetonitrile; H2O / 2.83 h / 45 °C / electrolysis 2: 94 percent / 10percent H2SO4 / tetrahydrofuran / 11 h / Ambient temperature 3: 91 percent / H2SO4 / methanol / 6 h / Ambient temperature; electrolysis 4: 85 percent / HNO3 / benzene / Heating; various concentrations of HNO3. View Scheme
Multi-step reaction with 4 steps 1: 94 percent / NaBr, H2SO4 / acetonitrile; H2O / 2.83 h / 45 °C / electrolysis 2: 94 percent / 10percent H2SO4 / tetrahydrofuran / 11 h / Ambient temperature 3: 74 percent / H2SO4, electrolysis / methanol / 50 °C / other temperatures, other reagent, other solvent. 4: 85 percent / HNO3 / benzene / Heating; various concentrations of HNO3. View Scheme

: 103085-50-3
8-(1,2-epoxypropyl)-3-methyl-2-phenyl-4H-1-benzopyran-4-one

: 3468-01-7
3-methylflavone-8-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1) H2SO4; 2) electrolysis / 1) MeOH, 60 deg C, 40 min; 2) 60 deg C, 48 h. 2: 85 percent / HNO3 / benzene / Heating; various concentrations of HNO3. View Scheme
Multi-step reaction with 3 steps 1: 94 percent / 10percent H2SO4 / tetrahydrofuran / 11 h / Ambient temperature 2: 91 percent / H2SO4 / methanol / 6 h / Ambient temperature; electrolysis 3: 85 percent / HNO3 / benzene / Heating; various concentrations of HNO3. View Scheme
Multi-step reaction with 3 steps 1: 94 percent / 10percent H2SO4 / tetrahydrofuran / 11 h / Ambient temperature 2: 74 percent / H2SO4, electrolysis / methanol / 50 °C / other temperatures, other reagent, other solvent. 3: 85 percent / HNO3 / benzene / Heating; various concentrations of HNO3. View Scheme

: 103085-53-6
8-(1,2-dihydroxypropyl)-3-methyl-2-phenyl-4H-1-benzopyran-4-one

: 3468-01-7
3-methylflavone-8-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 91 percent / H2SO4 / methanol / 6 h / Ambient temperature; electrolysis 2: 85 percent / HNO3 / benzene / Heating; various concentrations of HNO3. View Scheme
Multi-step reaction with 2 steps 1: 74 percent / H2SO4, electrolysis / methanol / 50 °C / other temperatures, other reagent, other solvent. 2: 85 percent / HNO3 / benzene / Heating; various concentrations of HNO3. View Scheme

0.5N-KOH: 0.5N-KOH

: 90101-87-4
Methyl 3-methylflavone-8-carboxylate

: 3468-01-7
3-methylflavone-8-carboxylic acid

Conditions

Conditions	Yield
In methanol; water	27.3 g (97.5%)

: flavoxate hydrochloride

: 3468-01-7
3-methylflavone-8-carboxylic acid

Conditions

Conditions	Yield
Stage #1: flavoxate hydrochloride With sodium hydroxide for 3h; Reflux; Stage #2: With hydrogenchloride; water

: 119-36-8
methyl salicylate

: 3468-01-7
3-methylflavone-8-carboxylic acid

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: bromine / dichloromethane / 4 h / 0 - 15 °C 1.2: 2.5 h / 60 - 65 °C 1.3: 1.5 h / 20 °C 2.1: sodium hydroxide / dichloromethane / 0 - 25 °C 3.1: aluminum oxide / 4 h / 165 °C 3.2: 1.5 h / 75 - 80 °C View Scheme

: 3468-01-7
3-methylflavone-8-carboxylic acid

: 2680-03-7
N,N-Dimethylacrylamide

: (E)-N,N-dimethyl-3-(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)acrylamide

Conditions

Conditions	Yield
With palladium(II) trifluoroacetate; 2,2-dimethylpropanoic anhydride; bis[2-(diphenylphosphino)phenyl] ether; sodium chloride In 1,4-dioxane at 150℃; for 10h; Heck Reaction; Schlenk technique; Inert atmosphere;	94%

: 3468-01-7
3-methylflavone-8-carboxylic acid

: 762-04-9
phosphonic acid diethyl ester

: diethyl (3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)phosphonate

Conditions

Conditions	Yield
With di-tert-butyl dicarbonate; N,N-dimethyl-cyclohexanamine; 1,3-bis-(diphenylphosphino)propane; palladium diacetate In 1,4-dioxane at 130℃; for 18h; Schlenk technique; Inert atmosphere; Glovebox;	93%
With di-tert-butyl dicarbonate; N,N-dimethyl-cyclohexanamine; 1,3-bis-(diphenylphosphino)propane; palladium diacetate In 1,4-dioxane for 18h; Inert atmosphere; Schlenk technique; Heating;	93%

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Specification

The 3-Methylflavone-8-carboxylic acid, with the CAS registry number 3468-01-7, is also known as 8-Carboxy-3-methylflavone. It belongs to the product categories of Pharmaceutical Raw Materials; Pharmaceutical Material and Intermeidates; Di-substituted Flavones; All Inhibitors; Inhibitors; Heterocycles; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. Its EINECS registry number is 222-425-2. This chemical's molecular formula is C₁₇H₁₂O₄ and molecular weight is 280.27. What's more, its IUPAC name is called 3-Methyl-4-oxo-2-phenylchromene-8-carboxylic acid. It is the main active metabolite of flavoxate hydrochloride in human.

Physical properties about 3-Methylflavone-8-carboxylic acid are: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.94; (4)ACD/LogD (pH 7.4): 0.33; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.42; (8)ACD/KOC (pH 7.4): 1.35; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.642; (14)Molar Refractivity: 75.84 cm³; (15)Molar Volume: 209.7 cm³; (16)Surface Tension: 55.4 dyne/cm; (17)Density: 1.335 g/cm³; (18)Flash Point: 183.3 °C; (19)Enthalpy of Vaporization: 79.05 kJ/mol; (20)Boiling Point: 485.1 °C at 760 mmHg; (21)Vapour Pressure: 3.2E-10 mmHg at 25 °C.

Preparation of 3-Methylflavone-8-carboxylic acid: this chemical can be prepared by 8-Formyl-3-methyl-2-phenyl-4H-1-benzopyran-4-one. This reaction needs reagent H₂O₂ and solvent butan-2-one at temperature of 90 - 95 °C. The reaction time is 44 hours. The yield is 85 %.

3-Methylflavone-8-carboxylic acid can be prepared by 8-Formyl-3-methyl-2-phenyl-4H-1-benzopyran-4-one.

Uses of 3-Methylflavone-8-carboxylic acid: it is used to produce other chemicals. For example, it can react with 1-(3-Chloro-propyl)-piperidine; hydrochloride to get 3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid 3-piperidin-1-yl-propyl ester. The reaction occurs with reagent KOH, solvents methanol, propan-2-ol and other condition of heating for 30 min. The yield is 32 %.

3-Methylflavone-8-carboxylic acid can react with 1-(3-Chloro-propyl)-piperidine; hydrochloride to get 3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid 3-piperidin-1-yl-propyl ester.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c3cccc1c3O/C(=C(\C1=O)C)c2ccccc2
(2) InChI: InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
(3) InChIKey: KMMBBZOSQNLLMN-UHFFFAOYSA-N