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Name	Rimonabant hydrochloride	EINECS	233-720-0
CAS No.	158681-13-1	Density	N/A
PSA	50.16000	LogP	7.06940
Solubility	N/A	Melting Point	230-240 °C
Formula	C₂₂H₂₁Cl₃N₄O^.HCl	Boiling Point	627.6 °C at 760 mmHg
Molecular Weight	500.255	Flash Point	333.3 °C
Transport Information	N/A	Appearance	White to Off-White Crystalline Solid
Safety	26-45	Risk Codes	25-36
Molecular Structure		Hazard Symbols	T,Xi
Synonyms	1H-Pyrazole-3-carboxamide,5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-,monohydrochloride (9CI);5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidinyl)-1H-pyrazole-3-carboxamide hydrochloride (1:1);Ribafit;Riomont;N-(Piperidin-1-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxamide hydrochloride;5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide monohydrochloride;	Article Data	12

Rimonabant hydrochloride Synthetic route

: 63234-70-8
N-aminopiperidine hydrochloride

: 162758-35-2
rimonabant acid

: 168273-06-1
rimonabant

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
Stage #1: rimonabant acid With 1,1'-carbonyldiimidazole In tetrahydrofuran at 20℃; for 6h; Stage #2: N-aminopiperidine hydrochloride With triethylamine In tetrahydrofuran at 60℃; for 1.5h; Stage #3: rimonabant With hydrogenchloride	92.7%

: 2213-43-6
1-Aminopiperidine

: 168273-05-0
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl chloride

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
Stage #1: 1-Aminopiperidine; 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl chloride With sodium hydroxide; tetrabutylammomium bromide In dichloromethane; water at 10 - 25℃; for 2 - 3.5h; Stage #2: With hydrogenchloride In water; acetone at 20 - 25℃; for 0.5h;
Stage #1: 1-Aminopiperidine; 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl chloride With triethylamine In dichloromethane at 10 - 20℃; for 1h; Stage #2: With hydrogenchloride pH=1;	33 g
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 3 h / 0 - 20 °C 2: hydrogenchloride / diethyl ether / pH 1 View Scheme
With TEA In dichloromethane at 0 - 20℃; for 0.5h;

: 168273-06-1
rimonabant

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In methanol; water at 20℃;
With hydrogenchloride In water; acetone at 0 - 55℃; for 0.25 - 1.25h; Product distribution / selectivity;
With hydrogenchloride In methanol; butyl methyl ether at 20℃; for 2h; pH=1.0;

: 6285-05-8
4'-chloropropiophenone

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1.1: triethylamine; methyl iodide / acetonitrile / 24 h / 20 - 45 °C / Inert atmosphere 2.1: tetrahydrofuran / 5 h / 10 - 20 °C 3.1: triethylamine / toluene / 12 h / 20 °C 4.1: toluene-4-sulfonic acid / toluene / 12 h / Reflux 5.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 2 h / 20 °C / Cooling with ice 6.1: triethylamine / dichloromethane / 1 h / 10 - 20 °C 6.2: pH 1 View Scheme

Yield

Multi-step reaction with 6 steps
1.1: triethylamine; methyl iodide / acetonitrile / 24 h / 20 - 45 °C / Inert atmosphere
2.1: tetrahydrofuran / 5 h / 10 - 20 °C
3.1: triethylamine / toluene / 12 h / 20 °C
4.1: toluene-4-sulfonic acid / toluene / 12 h / Reflux
5.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 2 h / 20 °C / Cooling with ice
6.1: triethylamine / dichloromethane / 1 h / 10 - 20 °C
6.2: pH 1
View Scheme

: C17H13Cl3N2O3

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: toluene-4-sulfonic acid / toluene / 12 h / Reflux 2.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 2 h / 20 °C / Cooling with ice 3.1: triethylamine / dichloromethane / 1 h / 10 - 20 °C 3.2: pH 1 View Scheme

: 5446-18-4
2,4-dichlorophenyl hydrazine hydrochloride

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: triethylamine / toluene / 12 h / 20 °C 2.1: toluene-4-sulfonic acid / toluene / 12 h / Reflux 3.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 2 h / 20 °C / Cooling with ice 4.1: triethylamine / dichloromethane / 1 h / 10 - 20 °C 4.2: pH 1 View Scheme
Multi-step reaction with 3 steps 2.1: propionic acid / 16 h / Heating / reflux 2.2: 20 h / 140 - 145 °C 3.1: hydrogenchloride / water; isopropyl alcohol / 9.08 h / 10 - 20 °C View Scheme

: 5-(4-chlorophenyl)-4-methyl-2,3-furandione

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: triethylamine / toluene / 12 h / 20 °C 2.1: toluene-4-sulfonic acid / toluene / 12 h / Reflux 3.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 2 h / 20 °C / Cooling with ice 4.1: triethylamine / dichloromethane / 1 h / 10 - 20 °C 4.2: pH 1 View Scheme

: [[1-(4-chlorophenyl)-1-propenyl]oxy]trimethylsilane

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: tetrahydrofuran / 5 h / 10 - 20 °C 2.1: triethylamine / toluene / 12 h / 20 °C 3.1: toluene-4-sulfonic acid / toluene / 12 h / Reflux 4.1: oxalyl dichloride / dichloromethane; N,N-dimethyl-formamide / 2 h / 20 °C / Cooling with ice 5.1: triethylamine / dichloromethane / 1 h / 10 - 20 °C 5.2: pH 1 View Scheme

: 169544-41-6
4-(4-chlorophenyl)-3-methyl-2,4-dioxobutyric acid ethyl ester

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 2.1: propionic acid / 16 h / Heating / reflux 2.2: 20 h / 140 - 145 °C 3.1: hydrogenchloride / water; isopropyl alcohol / 9.08 h / 10 - 20 °C View Scheme

: 162758-35-2
rimonabant acid

: 158681-13-1
rimonabant hydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: thionyl chloride / toluene / 3 h / Heating / reflux 2: triethylamine / dichloromethane / 3 h / 0 - 20 °C 3: hydrogenchloride / diethyl ether / pH 1 View Scheme

Rimonabant hydrochloride Specification

The Rimonabant hydrochloride, with the CAS registry number 158681-13-1, is also known as 1H-Pyrazole-3-carboxamide,5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-,hydrochloride (1:1). It belongs to the product categories of API; Cnbio; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Aromatics; Heterocycles. This chemical's molecular formula is C₂₂H₂₁Cl₃N₄O^.HCl and molecular weight is 500.25. What's more, its systematic name is 5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(1-piperidinyl)-1H-pyrazole-3-carboxamide hydrochloride (1:1). Its classification code is Anti-Obesity Agents. This chemical is a potent & selective antagonist of the brain cannabinoid receptor.

Physical properties of Rimonabant hydrochloride are: (1)ACD/LogP: 6.138; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.14; (4)ACD/LogD (pH 7.4): 6.14; (5)ACD/BCF (pH 5.5): 27061.60; (6)ACD/BCF (pH 7.4): 27198.54; (7)ACD/KOC (pH 5.5): 51715.72; (8)ACD/KOC (pH 7.4): 51977.41; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 41.37 Å²; (13)Flash Point: 333.3 °C; (14)Enthalpy of Vaporization: 94.57 kJ/mol; (15)Boiling Point: 627.6 °C at 760 mmHg; (16)Vapour Pressure: 5.29E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NN1CCCCC1)c4nn(c2ccc(Cl)cc2Cl)c(c3ccc(Cl)cc3)c4C.Cl
(2)Std. InChI: InChI=1S/C22H21Cl3N4O.ClH/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15;/h5-10,13H,2-4,11-12H2,1H3,(H,27,30);1H
(3)Std. InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N

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