CAS No.106092-09-5,(S)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	106092-09-5
Name:	(S)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine
Article Data:	15

Formula:	C₇H₁₁N₃S
Molecular Weight:	169.25
Synonyms:	2,6-Benzothiazolediamine,4,5,6,7-tetrahydro-, (S)-;(S)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole;(S)-4,5,6,7-Tetrahydrobenzothiazole-2,6-diamine;s-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole;
EINECS:	600-715-3
Density:	1.313 g/cm³
Melting Point:	222-224 °C
Boiling Point:	359 °C at 760 mmHg
Flash Point:	170.9 °C
Appearance:	Pale beige solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	92.31000
LogP:	2.04940

Synthetic route

: 873431-80-2
(S)-4,5,6,7-tetrahydro-benzothiazole-2,6-diamine tartrate trihydrate

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

Conditions

Conditions	Yield
Stage #1: (S)-4,5,6,7-tetrahydro-benzothiazole-2,6-diamine tartrate trihydrate With water; pyrographite at 80℃; for 1h; Stage #2: With water; potassium hydroxide; sodium hydroxide at 10 - 20℃; for 0.5h; pH=12; Temperature;	92%
Stage #1: (S)-4,5,6,7-tetrahydro-benzothiazole-2,6-diamine tartrate trihydrate With hydrogenchloride In water Acidic aqueous solution; Stage #2: With sodium hydroxide at 50℃; pH=<= 7; Alkaline aqueous solution;
With sodium hydroxide; water at 25 - 35℃; for 1.83333 - 1.91667h; pH=11.0 - 12.0;
Stage #1: (S)-4,5,6,7-tetrahydro-benzothiazole-2,6-diamine tartrate trihydrate With hydrogenchloride In water carbon treatment; Stage #2: With potassium hydroxide In water at 25 - 30℃; for 1.5h;

: (S)-2-acetylamino-6-amino-4,5,6,7-tetrahydrobenzothiazole

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

Conditions

Conditions	Yield
With hydrogenchloride; water In tetrahydrofuran at 80℃; for 12h;	90%

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

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

Conditions

Conditions	Yield
With L-Tartaric acid In ethanol at 80℃; for 3h;	87.8%
With D-tartaric acid In water at 75℃; for 2h; Temperature;	48.4%
Stage #1: 2,6-diamino-4,5,6,7-tetrahydro-benzthiazole With L-Tartaric acid In water at 75℃; for 1h; Stage #2: With hydrogenchloride In water	27.9%

: 1315483-31-8
2,6-diamino-4,5,6,7-tetrahydro benzothiazole, (S)-tartarate salt

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

Conditions

Conditions	Yield
With hydrogenchloride; potassium hydroxide In water at 0 - 5℃; for 1 - 2h;	1.05%

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

A: 106092-11-9
(R)-4,5,6,7-tetrahydrobenzo[1,2-d]thiazole-2,6-diamine

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

Conditions

Conditions	Yield
optical resolution with chiral tartaric acid;
Purification / work up; Resolution of racemate;

: 104617-50-7
N-(2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)acetamide hydrobromide

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: water; sulfuric acid / 10 h / Reflux 1.2: 1.5 h / 0 - 30 °C 2.1: water / 70 °C / Reflux; Resolution of racemate 3.1: hydrogenchloride / water / carbon treatment 3.2: 1.5 h / 25 - 30 °C View Scheme

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

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

Conditions

Conditions	Yield
Multi-step reaction with 4 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 View Scheme
Multi-step reaction with 4 steps 1: bromine; acetic acid / 1 h / 60 °C 2: 1 h 3: water; hydrogen bromide / 15 h / Reflux 4: L-Tartaric acid / 75 °C View Scheme
Multi-step reaction with 4 steps 1: acetic acid; bromine / 4 h / 60 °C 2: 60 °C / Reflux 3: hydrogen bromide / Reflux 4: L-Tartaric acid / ethanol / 3 h / 80 °C View Scheme
Multi-step reaction with 3 steps 1.1: acetic acid; bromine / 3 h / 20 °C 1.2: 0.5 h / 110 - 120 °C 2.1: hydrogen bromide / water / 6 h / 100 - 105 °C 3.1: L-Tartaric acid / water / 1 h / 75 °C View Scheme
Multi-step reaction with 3 steps 1.1: acetic acid; bromine 2.1: 120 °C 2.2: Reflux 3.1: D-tartaric acid / water / 0.33 h / 58 °C View Scheme

: 106006-80-8
N-(2-amino-4,5,6,7-tetrahydrobenzo[1,2-d]thiazol-6-yl)acetamide

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: water; hydrogen bromide / 15 h / Reflux 2: L-Tartaric acid / 75 °C View Scheme
Multi-step reaction with 2 steps 1: hydrogen bromide / Reflux 2: L-Tartaric acid / ethanol / 3 h / 80 °C View Scheme
Multi-step reaction with 2 steps 1: hydrogen bromide / water / 6 h / 100 - 105 °C 2: L-Tartaric acid / water / 1 h / 75 °C View Scheme

: 687639-03-8
2-bromo-4-acetamidocyclohexanone

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1 h 2: water; hydrogen bromide / 15 h / Reflux 3: L-Tartaric acid / 75 °C View Scheme
Multi-step reaction with 3 steps 1: 60 °C / Reflux 2: hydrogen bromide / Reflux 3: L-Tartaric acid / ethanol / 3 h / 80 °C View Scheme

: 113030-24-3
2-amino-6-oxo-4,5,6,7-tetrahydrobenzothiazole

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

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: 0.5 h / 100 °C 2: Sucrose / aq. phosphate buffer; n-heptane / 16 h / 30 °C / pH 7 3: pyridine / 2 h / 0 - 20 °C 4: sodium azide / N,N-dimethyl-formamide / 6 h / 20 - 70 °C / Inert atmosphere 5: polymer bonded triphenyl phosphine / tetrahydrofuran; water / 12 h / 40 °C 6: hydrogenchloride; water / tetrahydrofuran / 12 h / 80 °C View Scheme

Raw Materials

Downstream Products

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Specification

The IUPAC name of 2,6-Benzothiazolediamine,4,5,6,7-tetrahydro-, (6S)- is (6S)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine. With the CAS registry number 106092-09-5, it is also named as 2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole. The product's categories are Intermidiate of Pramipexole; (Intermediate of Pramipexole); API; All Inhibitors; Inhibitors; Intermediates; Intermediates & Fine Chemicals; Pharmaceuticals; Pramipexole Dihydrochloride Monohydrate. It is pale beige solid which is used to prepare Antiparkinsonism drug Pramipexole.

The other characteristics of 2,6-Benzothiazolediamine,4,5,6,7-tetrahydro-, (6S)- can be summarized as: (1)ACD/LogP: 0.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.81; (4)ACD/LogD (pH 7.4): -1.62; (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; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.655; (13)Molar Refractivity: 47.3 cm³; (14)Molar Volume: 128.8 cm³; (15)Polarizability: 18.75×10^-24 cm³; (16)Surface Tension: 65.5 dyne/cm; (17)Enthalpy of Vaporization: 60.46 kJ/mol; (18)Vapour Pressure: 2.45E-05 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 169.067368; (21)MonoIsotopic Mass: 169.067368; (22)Topological Polar Surface Area: 93.2; (23)Heavy Atom Count: 11; (24)Complexity: 153; (25)Defined Atom StereoCenter Count: 1.

People can use the following data to convert to the molecule structure.
1. SMILES:n1c2c(sc1N)CC(N)CC2
2. InChI:InChI=1/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
3. InChIKey:DRRYZHHKWSHHFT-UHFFFAOYAN
4. Std. InChI:InChI=1S/C7H11N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h4H,1-3,8H2,(H2,9,10)
5. Std. InChIKey:DRRYZHHKWSHHFT-UHFFFAOYSA-N

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