CAS No.104632-25-9,Pramipexole dihydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	104632-25-9
Name:	Pramipexole dihydrochloride
Article Data:	24

Formula:	C₁₀H₁₇N₃S^.2(HCl)
Molecular Weight:	284.253
Synonyms:	2,6-Benzothiazolediamine,4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (6S)- (9CI);2,6-Benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (S)-;SND 19;
EINECS:	629-842-2
Melting Point:	288-290 °C
Boiling Point:	378 °C at 760 mmHg
Flash Point:	182.4 °C
Appearance:	white crystalline powder
PSA:	79.18000
LogP:	4.15830

Synthetic route

: 106006-84-2
(S)‑2‑amino‑6‑propionamido‑4,5,6,7‑tetrahydrobenzothiazole

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
Stage #1: (S)‑2‑amino‑6‑propionamido‑4,5,6,7‑tetrahydrobenzothiazole With potassium borohydride; triethylamine; lithium chloride In tetrahydrofuran at 20℃; for 7h; Inert atmosphere; Reflux; Stage #2: With hydrogenchloride at -5 - 20℃; for 5h; Reagent/catalyst; Solvent; Temperature; Reflux;	78.2%
Stage #1: (S)‑2‑amino‑6‑propionamido‑4,5,6,7‑tetrahydrobenzothiazole With chloro-trimethyl-silane In dichloromethane at 0 - 15℃; Inert atmosphere; Stage #2: With lithium aluminium tetrahydride In tetrahydrofuran; dichloromethane at -10 - 0℃; Inert atmosphere;	72%
Multi-step reaction with 2 steps 1.1: sodium tetrahydroborate; boron trifluoride diethyl etherate / tetrahydrofuran / 4 h / 0 - 50 °C 1.2: 0.17 h / 10 °C 2.1: hydrogenchloride / water; methanol / 0.75 h / 25 - 30 °C View Scheme
Stage #1: (S)‑2‑amino‑6‑propionamido‑4,5,6,7‑tetrahydrobenzothiazole With sodium bis(2-methoxyethoxy)aluminium dihydride In toluene at 80℃; for 6h; Stage #2: With hydrogenchloride In water; isopropyl alcohol at 20℃; under 75.0075 Torr; for 1h; Temperature; Pressure;

: 943319-02-6
2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole p-toluenesulfonic acid

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
With acetyl chloride In isopropyl alcohol at 5 - 20℃; for 12.5h;	86%
Stage #1: 2-amino-6-propylamino-4,5,6,7-tetrahydrobenzothiazole p-toluenesulfonic acid With hydrogenchloride In water at 0℃; for 0.25h; Stage #2: With sodium hydroxide In water at 0℃; for 3h;	78%

: 1265141-51-2
(S)-t-butyl-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl(propyl)carbamate

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In tetrahydrofuran at 20 - 25℃; for 12h;	85%

: 104632-26-0
pramipexole

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In water; acetone at 0 - 3℃; for 2h; pH=1.5; Product distribution / selectivity;	98%
With hydrogenchloride In water; isopropyl alcohol at 20℃; for 2h;	95.8%
With hydrogenchloride In water; acetone at 20℃; for 3h; Large scale;	90.9%

: 943319-04-8
pramipexole (HCl)

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
With hydrogenchloride; water In methanol at 3 - 8℃; for 2h;	36%

: 1001648-71-0
(6S,7S)-2-amino-7-hydroxy-6-(propylamino)-4,5,6,7-tetrahydrobenzothiazole

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
Stage #1: (6S,7S)-2-amino-7-hydroxy-6-(propylamino)-4,5,6,7-tetrahydrobenzothiazole With hydrogenchloride; formic acid In water Stage #2: With hydrogen; palladium on activated carbon In water Product distribution / selectivity;	87%

: 123-38-6
propionaldehyde

: 106092-09-5
(S)-4,5,6,7-tetrahydrobenzo[d]thiazol-2,6-diamine

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
Stage #1: propionaldehyde; (S)-4,5,6,7-tetrahydrobenzo[d]thiazol-2,6-diamine With sulfuric acid In methanol at 0℃; Stage #2: With sodium tetrahydroborate In methanol at 0 - 20℃; Stage #3: With hydrogenchloride In ethanol at 0℃; for 8h;

: 106092-09-5
(S)-4,5,6,7-tetrahydrobenzo[d]thiazol-2,6-diamine

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: triethylamine / methanol / 1.5 h / 10 - 20 °C 2.1: sodium tetrahydroborate; boron trifluoride diethyl etherate / tetrahydrofuran / 4 h / 0 - 50 °C 2.2: 0.17 h / 10 °C 3.1: hydrogenchloride / water; methanol / 0.75 h / 25 - 30 °C View Scheme
Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide 2.1: hydrogenchloride / water / 0.25 h / 0 °C 2.2: 3 h / 0 °C View Scheme
Multi-step reaction with 3 steps 1: sulfuric acid; sodium tetrahydroborate / dichloromethane; methanol / 3 - 8 °C 2: hydrogenchloride / water 3: hydrogenchloride; water / methanol / 2 h / 3 - 8 °C View Scheme

: 27514-08-5
N-(4-oxocyclohexyl)acetamide

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1.1: bromine; acetic acid / 0.75 h / 25 - 35 °C 1.2: 3 h / Reflux 2.1: water; sulfuric acid / 10 h / Reflux 2.2: 1.5 h / 0 - 30 °C 3.1: water / 70 °C / Reflux; Resolution of racemate 4.1: hydrogenchloride / water / carbon treatment 4.2: 1.5 h / 25 - 30 °C 5.1: triethylamine / methanol / 1.5 h / 10 - 20 °C 6.1: sodium tetrahydroborate; boron trifluoride diethyl etherate / tetrahydrofuran / 4 h / 0 - 50 °C 6.2: 0.17 h / 10 °C 7.1: hydrogenchloride / water; methanol / 0.75 h / 25 - 30 °C View Scheme
Multi-step reaction with 3 steps 1.1: bromine / water / 2 h / 45 - 80 °C / Large scale 1.2: 3 h / Reflux; Large scale 2.1: ethanol / 5 h / 50 °C 3.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 6 h / 80 °C 3.2: 1 h / 20 °C / 75.01 Torr View Scheme

Yield

Multi-step reaction with 7 steps
1.1: bromine; acetic acid / 0.75 h / 25 - 35 °C
1.2: 3 h / Reflux
2.1: water; sulfuric acid / 10 h / Reflux
2.2: 1.5 h / 0 - 30 °C
3.1: water / 70 °C / Reflux; Resolution of racemate
4.1: hydrogenchloride / water / carbon treatment
4.2: 1.5 h / 25 - 30 °C
5.1: triethylamine / methanol / 1.5 h / 10 - 20 °C
6.1: sodium tetrahydroborate; boron trifluoride diethyl etherate / tetrahydrofuran / 4 h / 0 - 50 °C
6.2: 0.17 h / 10 °C
7.1: hydrogenchloride / water; methanol / 0.75 h / 25 - 30 °C
View Scheme

Multi-step reaction with 3 steps
1.1: bromine / water / 2 h / 45 - 80 °C / Large scale
1.2: 3 h / Reflux; Large scale
2.1: ethanol / 5 h / 50 °C
3.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 6 h / 80 °C
3.2: 1 h / 20 °C / 75.01 Torr
View Scheme

: 106006-83-1
2,6-diamino-4,5,6,7-tetrahydro-benzthiazole

: 104632-25-9
pramipexole dihydrochloride

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: water / 70 °C / Reflux; Resolution of racemate 2.1: hydrogenchloride / water / carbon treatment 2.2: 1.5 h / 25 - 30 °C 3.1: triethylamine / methanol / 1.5 h / 10 - 20 °C 4.1: sodium tetrahydroborate; boron trifluoride diethyl etherate / tetrahydrofuran / 4 h / 0 - 50 °C 4.2: 0.17 h / 10 °C 5.1: hydrogenchloride / water; methanol / 0.75 h / 25 - 30 °C View Scheme

Yield

Multi-step reaction with 5 steps
1.1: water / 70 °C / Reflux; Resolution of racemate
2.1: hydrogenchloride / water / carbon treatment
2.2: 1.5 h / 25 - 30 °C
3.1: triethylamine / methanol / 1.5 h / 10 - 20 °C
4.1: sodium tetrahydroborate; boron trifluoride diethyl etherate / tetrahydrofuran / 4 h / 0 - 50 °C
4.2: 0.17 h / 10 °C
5.1: hydrogenchloride / water; methanol / 0.75 h / 25 - 30 °C
View Scheme

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Specification

The CAS registry number of Pramipexole dihydrochloride is 104632-25-9. The IUPAC name is (6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride. In addition, the molecular formula is C₁₀H₁₇N₃S^.2(HCl) and the molecular weight is 284.25. It is also called 2,6-benzothiazolediamine, 4,5,6,7-tetrahydro-N6-propyl-, dihydrochloride, (S)-. What's more, it is a kind of white crystalline powder and belongs to the classes of Antiparkinsonian; All Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; APIs.

Physical properties about this chemical are: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.97; (4)ACD/LogD (pH 7.4): -0.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.6; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.61 Å²; (13)Flash Point: 182.4 °C; (14)Enthalpy of Vaporization: 62.58 kJ/mol; (15)Boiling Point: 378 °C at 760 mmHg; (16)Vapour Pressure: 6.49E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Cl.n1c2c(sc1N)C[C@@H](NCCC)CC2
(2)InChI: InChI=1/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m0../s1
(3)InChIKey: QMNWXHSYPXQFSK-KLXURFKVBV

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