CAS No.248281-84-7,CIVENTICHEM CV-4057 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	248281-84-7
Name:	CIVENTICHEM CV-4057
Article Data:	19

Formula:	C₁₉H₁₇ClN₂O₃
Molecular Weight:	356.809
Synonyms:	ABR 215062;N-Ethyl-N-phenyl-1,2-dihydro-4-hydroxy-5-chloro-1-methyl-2-oxoquinoline-3-carboxamide;N-Ethyl-N-phenyl-5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide;3-Quinolinecarboxamide,5-chloro-N-ethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-N-phenyl-;
EINECS:	692-155-1
Density:	1.396 g/cm³
Melting Point:	201 °C (decomp)
Boiling Point:	484.799 °C at 760 mmHg
Flash Point:	246.998 °C
Hazard Symbols:	T
Risk Codes:	25
Safety:	45
PSA:	87.42000
LogP:	3.09358

Synthetic route

: 637027-41-9
1,2-dihydro-4-hydroxy-5-chloro-1-methyl-2-oxo-quinoline-3-carboxylic acid methyl ester

: 103-69-5
N-ethyl-N-phenylamine

: 248281-84-7
laquinimod

Conditions

Conditions	Yield
In n-heptane for 6.58333h; Heating;	98%
In n-heptane	98%
In n-heptane for 4h; Product distribution / selectivity; Reflux; Molecular sieve;	98%
In n-heptane for 6h; Reflux;	97%
In octane; n-heptane at 112℃; for 5h; Inert atmosphere; Large scale;	96%

: 637027-41-9
1,2-dihydro-4-hydroxy-5-chloro-1-methyl-2-oxo-quinoline-3-carboxylic acid methyl ester

: 103-69-5
N-ethyl-N-phenylamine

A: 5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxoquinoline

B: 248281-84-7
laquinimod

Conditions

Conditions	Yield
In n-heptane Heating / reflux;	A n/a B 98%
In toluene Heating / reflux;	A n/a B 98%
In n-heptane for 6.58333h; Heating / reflux;	A 0.03% B 98%
In toluene for 3.25h; Heating / reflux;	A 0.54% B 90%

...Expand

: 637027-41-9
1,2-dihydro-4-hydroxy-5-chloro-1-methyl-2-oxo-quinoline-3-carboxylic acid methyl ester

: 103-69-5
N-ethyl-N-phenylamine

A: 67-56-1
methanol

B: 248281-84-7
laquinimod

Conditions

Conditions	Yield
In n-heptane for 6.58333h; Product distribution / selectivity; Heating / reflux;	A n/a B 98%

...Expand

: 5-chloro-N-ethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-N-phenyl-3-quinolinecarboxamide sodium salt

: 248281-84-7
laquinimod

Conditions

Conditions	Yield
With hydrogenchloride In water	96%
Stage #1: 5-chloro-N-ethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-N-phenyl-3-quinolinecarboxamide sodium salt With sodium hydroxide In water at 50℃; pH=12.5; Stage #2: With hydrogenchloride In ethanol; water at 4℃; pH=5; Product distribution / selectivity;	56.2%

: 103-69-5
N-ethyl-N-phenylamine

: 335640-50-1
5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxylic acid

: 248281-84-7
laquinimod

Conditions

Conditions	Yield
With thionyl chloride; triethylamine In dichloromethane at 0 - 20℃; for 4.5h;	87%
With dicyclohexyl-carbodiimide In toluene at 80℃; for 4h; Reagent/catalyst; Inert atmosphere; Large scale;	62%
Stage #1: N-ethyl-N-phenylamine With dichlorotriphenylphosphorane In chloroform at 25 - 30℃; for 0.25h; Inert atmosphere; Stage #2: 5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxylic acid In chloroform at 25 - 45℃; Product distribution / selectivity;

: 1379595-99-9
methyl 2-chloro-6-[[3-(ethyl(phenyl)amino)-3-oxopropanoyl]methylamino]benzoate

: 248281-84-7
laquinimod

Conditions

Conditions	Yield
Stage #1: methyl 2-chloro-6-[[3-(ethyl(phenyl)amino)-3-oxopropanoyl]methylamino]benzoate With sodium methylate In tetrahydrofuran; methanol for 2h; Inert atmosphere; Reflux; Stage #2: With water; sodium hydroxide In methanol at 5℃; for 0.5h; Stage #3: With hydrogenchloride In methanol; water Product distribution / selectivity;	87%

: 248282-10-2
5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxylic acid ethyl ester

: 248281-84-7
laquinimod

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 0.1 h / 100 °C / microwave irradiation 2: 98 percent / heptane / 6.58 h / Heating View Scheme
Multi-step reaction with 2 steps 1: 91 percent / HCl / acetic acid / 6 h / 60 °C 2: 87 percent / SOCl2; Et3N / CH2Cl2 / 4.5 h / 0 - 20 °C View Scheme

: 20829-96-3
5-chloro-1H-benzo[d][1,3]oxazine-2,4-dione

: 248281-84-7
laquinimod

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: NaH / dimethylformamide / 5 h / 20 °C 2: NaH / dimethylformamide / 5 h / 85 °C 3: 91 percent / HCl / acetic acid / 6 h / 60 °C 4: 87 percent / SOCl2; Et3N / CH2Cl2 / 4.5 h / 0 - 20 °C View Scheme
Multi-step reaction with 4 steps 1.1: sodium carbonate / N,N-dimethyl-formamide / 1.25 h / 0 - 30 °C / Inert atmosphere 2.1: sodium methylate / N,N-dimethyl-formamide / 1.5 h / 25 - 85 °C / Inert atmosphere 2.2: 1.17 h / 80 - 85 °C 2.3: 2 h / 25 - 30 °C / pH 1 3.1: hydrogenchloride; acetic acid / 80 - 85 °C 4.1: dichlorotriphenylphosphorane / dichloromethane / 0.25 h / 25 - 30 °C / Inert atmosphere 4.2: 3 h / 25 - 45 °C View Scheme
Multi-step reaction with 2 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl acetamide / 45 °C / Inert atmosphere 1.2: 2 h / 20 °C / Inert atmosphere 2.1: sodium hydride / mineral oil; N,N-dimethyl acetamide / 7 h / 85 °C / Inert atmosphere View Scheme

: 2148-56-3
2-chloro-6-aminobenzoic acid

: 248281-84-7
laquinimod

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: dioxane / 1 h / 20 °C 2: NaH / dimethylformamide / 5 h / 20 °C 3: NaH / dimethylformamide / 5 h / 85 °C 4: 91 percent / HCl / acetic acid / 6 h / 60 °C 5: 87 percent / SOCl2; Et3N / CH2Cl2 / 4.5 h / 0 - 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: 1,4-dioxane / 12 - 20 °C 2.1: sodium hydride / mineral oil; N,N-dimethyl acetamide / 45 °C / Inert atmosphere 2.2: 2 h / 20 °C / Inert atmosphere 3.1: sodium hydride / mineral oil; N,N-dimethyl acetamide / 7 h / 85 °C / Inert atmosphere View Scheme
Multi-step reaction with 3 steps 1: 1,4-dioxane / 12 - 20 °C 2: potassium carbonate / N,N-dimethyl-formamide / 72 h / 20 °C / Inert atmosphere; Large scale 3: sodium hydride / mineral oil; N,N-dimethyl acetamide / 7 h / 85 °C / Inert atmosphere View Scheme

: 40707-01-5
5-chloro-N-methylisatoic anhydride

: 248281-84-7
laquinimod

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: NaH / dimethylformamide / 5 h / 85 °C 2: 91 percent / HCl / acetic acid / 6 h / 60 °C 3: 87 percent / SOCl2; Et3N / CH2Cl2 / 4.5 h / 0 - 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: sodium methylate / N,N-dimethyl-formamide / 1.5 h / 25 - 85 °C / Inert atmosphere 1.2: 1.17 h / 80 - 85 °C 1.3: 2 h / 25 - 30 °C / pH 1 2.1: hydrogenchloride; acetic acid / 80 - 85 °C 3.1: dichlorotriphenylphosphorane / dichloromethane / 0.25 h / 25 - 30 °C / Inert atmosphere 3.2: 3 h / 25 - 45 °C View Scheme
Multi-step reaction with 2 steps 1: mineral oil; N,N-dimethyl acetamide / 5 h / 85 °C / Inert atmosphere 2: n-heptane; octane / 5 h / 112 °C / Inert atmosphere; Large scale View Scheme
Multi-step reaction with 3 steps 1: mineral oil; N,N-dimethyl acetamide / 5 h / 85 °C / Inert atmosphere 2: hydrogenchloride; acetic acid; water / acetic anhydride / 2 h / 20 - 85 °C / Inert atmosphere; Large scale 3: dicyclohexyl-carbodiimide / toluene / 4 h / 80 °C / Inert atmosphere; Large scale View Scheme
Multi-step reaction with 2 steps 1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 20 °C / Inert atmosphere 1.2: 5 h / 80 °C 2.1: n-heptane / 6 h / Reflux View Scheme

Raw Materials

103-69-5

Downstream Products

637027-41-9

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Chemistry

IUPAC Name: 5-Chloro-N-ethyl-2-hydroxy-1-methyl-4-oxo-N-phenylquinoline-3-carboxamide
Canonical SMILES: CCN(C1=CC=CC=C1)C(=O)C2=C(N(C3=C(C2=O)C(=CC=C3)Cl)C)O
InChI: InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,24H,3H2,1-2H3
InChIKey: PVTNCGYZIYKPJX-UHFFFAOYSA-N
Molecular Weight: 356.80288 [g/mol]
Molecular Formula: C₁₉H₁₇ClN₂O₃
XLogP3-AA: 4.3
H-Bond Donor: 1
H-Bond Acceptor: 4
Index of Refraction: 1.674
Molar Refractivity: 96.003 cm³
Molar Volume: 255.663 cm³
Surface Tension: 64.288 dyne/cm
Density: 1.396 g/cm³
Flash Point: 246.998 °C
Enthalpy of Vaporization: 79.015 kJ/mol
Boiling Point: 484.799 °C at 760 mmHg
Vapour Pressure of Laquinimod (CAS NO.248281-84-7): 0 mmHg at 25 °C

Specification

Laquinimod (CAS NO.248281-84-7), its Synonyms are 5-Chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide ; N-Ethyl-N-phenyl-1,2-dihydro-4-hydroxy-5-chloro-1-methyl-2-oxoquinoline-3-carboxamide ; N-Ethyl-N-phenyl-5-chloro-1,2-dihydro-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide ; 3-Quinolinecarboxamide, 5-chloro-N-ethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-N-phenyl- .