(6S)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine
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(6S)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine
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CAS No:
106092-09-5
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Formula:
C7H11N3S
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Chemical Name:
(6S)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine
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Synonyms:
2,6-Benzothiazolediamine,4,5,6,7-tetrahydro-,(6S)-;2,6-Benzothiazolediamine,4,5,6,7-tetrahydro-,(S)-;(6S)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine;(S)-2,6-Diamino-4,5,6,7-tetrahydrobenzothiazole;(S)-4,5,6,7-Tetrahydrobenzothiazole-2,6-diamine;(S)-4,5,6,7-Tetrahydrobenzo[d]thiazole-2,6-diamine;(S)-4,5,6,7-Tetrahydrobenzo[1,2-d]thiazole-2,6-diamine;(6S)-4,5,6,7-Tetrahydro-1,3-benzothiazole-2,6-diamine;(S)-4,5,6,7-Tetrahydrobenzo[d]thiazol-2,6-diamine
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CAS No:
(6S)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine Basic Attributes
169.25
169.25
600-715-3
J4N3Y41JML
2934999090
Characteristics
93.2
0.5
off-white powder
1.3±0.1 g/cm3
222-224ºC
359ºC at 760 mmHg
170.9±27.9 °C
1.656
0mmHg at 25°C
Safety Information
NONH for all modes of transport
36/37/38
26
Xi
Light Sensitive
P305 + P351 + P338
H315-H319-H335
|Warning|H315 (93.02%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 43 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
(6S)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine Use and Manufacturing
33.8 g of 2, 6-diamino-4, 5, 6, 7-tetrahydrobenzothiazole, 500 mL of water was added, and 30.0 g of L-(+)-tartaric acid was further added, and the mixture was heated to 75 ° C and stirred for 1 hour. Cool to room temperature and stir for 24 hours, filter, wash with water and vacuum dry (55 ° C ~ 65 ° C, -0.01 MPa ~ -0.1 MPa) for 8-12 hours to obtain (S)-2, 6-diamino-4, 5, 6 , 7-tetrahydrobenzothiazole di L-(+)-tartrate crude 35.1 g, enantiomeric content 2.53percent (chiral-HPLC). The whole batch of (S)-2, 6-diamino-4, 5, 6, 7-tetrahydrobenzothiazole di L-(+)-tartrate was added to 500 mL of water and heated to 75 ° C for 1 hour. Cool down to the roomStir for 24 hours, filter, wash with water and dry in vacuum (55 ° C 65 ° C, -0.01 MPa ~ -0.1 MPa) for 8-12 hours to obtain (S)-2, 6-diamino-4, 5, 6, 7- Tetrahydrobenzothiazole di L-(+)-tartrate 26.9 g, enantiomeric content 0.08percent. Add the whole batch of (S)-2, 6-diamino-4, 5, 6, 7-tetrahydrobenzothiazole di L-(+)-tartrate to 200 mL of water and 40 mL of hydrochloric acid, stir to dissolve, add 35 drops. The aqueous solution of potassium hydroxide (the mass percentage refers to the mass of potassium hydroxide as a percentage of the total mass of the potassium hydroxide aqueous solution) is neutralized, cooled to room temperature and stirred for 1 hour, filtered, washed with water and dried in vacuo (55 ° C ~ 65 ° C, -0.01 MPa ~ -0.1 MPa) 8-12 hours to obtain (S)-2, 6-diamino-4, 5, 6, 7-tetrahydrobenzothiazole 9.43 g, yield 27.9percent, The enantiomeric content was 0.08percent.100gm(0.3134mole) (S)-Tartarate salt of 2, 6-diamino-4, 5, 6, 7-tetrahydro benzothiazolewas added to 79.69ml water. Cool the reaction mass to 0-5°C with stirring. Add71.99ml cone. HC1 slowly and drop wise. Then add 240ml 85percent KOH solution drop wiseto reaction mass. Maintain temperature 0-5°C during complete addition. Stir reactionmass for l-2hrs at 0-5°C. Filter the product.YIELD :56gm(1.05percent)PURITY: 99.6percent
Computed Properties
Molecular Weight:169.25
XLogP3:0.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Exact Mass:169.06736854
Monoisotopic Mass:169.06736854
Topological Polar Surface Area:93.2
Heavy Atom Count:11
Complexity:153
Defined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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(6S)-4,5,6,7-Tetrahydro-2,6-benzothiazolediamine
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