[ CAS No. 768-11-6 ] {[proInfo.proName]}

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2D 3D

Structure of 768-11-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 768-11-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 768-11-6 ]

SDS Specification

Alternatived Products of [ 768-11-6 ]

Product Details of [ 768-11-6 ]

CAS No. :	768-11-6	MDL No. :	MFCD03001442
Formula :	C₇H₄BrNS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KFDDRUWQFQJGNL-UHFFFAOYSA-N
M.W :	214.08	Pubchem ID :	3610155
Synonyms :

Calculated chemistry of [ 768-11-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.32
TPSA :	41.13 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	2.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0626 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.13 mg/ml ; 0.000607 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0317 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Safety of [ 768-11-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 768-11-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 768-11-6 ]
Downstream synthetic route of [ 768-11-6 ]

[ 768-11-6 ] Synthesis Path-Upstream 1~1

1
[ 768-11-6 ]
[ 71216-20-1 ]

Yield	Reaction Conditions	Operation in experiment
81%	at 130℃; for 12 h; Inert atmosphere	General procedure: To a solution of benzothiazoles or benzoxazoles (1, 1 mmol) in DMSO (3 mL), was added KOH (280 mg, 5 equiv) and 1,3-propanedithiol (207 μL, 2 mmol). The reaction mixture was heated under argon at 130 °C for 12 h. After cooling to room temperature, water (10 mL) was added. The pH of the reaction mixture was adjusted to 3–4 using 5percent HCl. The resulting mixture was extracted with ethyl acetate (15 mL ×2). The organic layer was washed with water and brine, dried over anhydrous MgSO4 and concentrated using rotary evaporator. The crude product was purified by silica gel column chromatography using ethyl acetate/n-hexane as eluent to afford the corresponding heteroaryl thiols 3.
45.7%	With 1.3-propanedithiol; potassium carbonate In dimethyl sulfoxide at 130℃; for 12 h; Inert atmosphere; Sealed tube	5-bromobenzothiazole 214.08 mg (1.0 mmol), 1,3-propanedithiol 325 μL (3.0 mmol), potassium carbonate552mg (4.0mmol) and 2mL DMSO, placed in a reaction tube equipped with a magnetic stirrer, sealed with nitrogen, heated and stirred,The reaction was carried out in an oil bath at 120 ° C for 12 hours. After the reaction is completed, the reaction solution is transferred to a separatory funnel by washing with water, and an appropriate amount is added. Dilute hydrochloric acid, adjust the pH of the aqueous phase to 1-3, and extract the organic phase with dichloromethane, and transfer the upper organic phase with anhydrous magnesium sulfate. dry. Steam distillation under reduced pressure and separation by column chromatographyThe pink solid product was 112.4 mg, yield 45.7percent.

Reference： [1] Beilstein Journal of Organic Chemistry, 2019, p. 279 - 284
[2] Patent: CN108530374, 2018, A, . Location in patent: Paragraph 0032; 0033

[ 768-11-6 ] Synthesis Path-Downstream 1~2

1
[ 1123-93-9 ]
[ 768-11-6 ]

Yield	Reaction Conditions	Operation in experiment
		Step 9.1: 5-Bromo-benzothiazole 4-Amino-benztothiazole (3.0 g, 0.02 mol) in 18 mL of a 35percent hydrobromic acid solution is diazotized at 0° C. by slow addition of a solution of 1.19 g (0,0195 mmol) sodium nitrite in 11 mL of water. After stirring for 1 h at 0° C. the brown solution is added dropwise to a dark solution of 3.3 g (0.023 mol) CuBr in 45 mL of a 35percent hydrobromic acid solution at 0° C. The reaction mixture is stirred 0.5 h at 0° C., 2 h at RT and then 2 h at 90° C. The mixture is cooled to RT and pored into 20 g of crushed ice. Concentrated ammonia is added to the mixture to make it alkaline and then it is extracted with ethyl acetate. The organic layers are combined, washed with brine, dried with sodium sulfate and evaporated. The residue is purified by flash chromatography on silica gel using dichloromethane/petrol ether as eluent. The title compound is obtained as a solid: m.p. 104-106° C., HPLC tR=3.44 min; Rf (dichloromethane/petrol ether)=0.30.
		4-Amino-benztothiazole (3.0 g, 0.02 mol) in 18 mL of a 35 percent hydrobromic acid solution is diazotized at 0 0C by slow addition of a solution of 1.19 g (0,0195 mmol) sodium nitrite in 11 mL of water. After stirring for 1 h at 0 0C the brown solution is added dropwise to a dark solution of 3.3 g (0.023 mol) CuBr in 45 mL of a 35 percent hydrobromic acid solution at 0 0C. The reaction mixture is stirred 0.5 h at 0 0C, 2 h at RT and then 2h at 90 0C. The mixture is cooled to RT and pored into 20 g of crushed ice. Concentrated ammonia is added to the mixture to make it alkaline and then it is extracted with ethyl acetate. The organic layers are combined, washed with brine, dried with sodium sulfate and evaporated. The residue is purified by flash chromatography on silica gel using dichloromethane/petrol ether as eluent. The title compound is obtained as a solid: m.p. 104-106 0C, HPLC tR = 3.44 min; Rf (dochloromethane/petrol ether) = 0.30.

Reference： [1]Journal of Organic Chemistry,1976,vol. 41,p. 1328 - 1331
[2]Patent: US2006/35897,2006,A1 .Location in patent: Page/Page column 23
[3]Patent: WO2008/8821,2008,A2 .Location in patent: Page/Page column 42

2
[ 768-11-6 ]
[ 823-96-1 ]
[ 2942-16-7 ]

Yield	Reaction Conditions	Operation in experiment
78%	With potassium phosphate; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); In tetrahydrofuran; water; at 15 - 60℃; for 12h;Inert atmosphere;	j00301j A mixture of 5-bromobenzo[djthiazole (0.34 g, 1.6 mmol), 2,4,6-trimethyl-1,3,5,2,4,6- tnoxatnbonnane (0.60 g, 4.8 mmol), dicyclohexyl-[3 -(2,4,6-triisopropylphenyl)phenyljphosphane [2- (2-aminophenyl)phenylj-chloro-palladium; (0.06 g, 0.08 mmol) and potassium phosphate (0.67 g, 3.2 mmol) in tetrahydrofuran (12 mL) and water (3 mL) at 15 C was degassed and purged with nitrogen 3 times. The mixture was stirred at 60 C for 12 hours under nitrogen, then diluted with ethyl acetate (250 mL) and washed with brine (6 x 20 mL), dried over anhydrous sodium sulfate, filtered and concentrated in vacuo to give compound B-14 (0.27 g, 78% yield) as brown gum, which used directly without further purification. LCMS (Y): tR=0.633 mi, (ES) mlz (M+H) = 150.0.

Reference： [1]Patent: WO2017/69980,2017,A1 .Location in patent: Paragraph 00300; 00301

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Isomers

Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

Related Functional Groups of
[ 768-11-6 ]

Bromides

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6-Amino-7-bromobenzothiazole

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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P251	Pressurized container: Do not pierce or burn, even after use.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
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P320
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P321
P322
P330	Rinse mouth.
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
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H201	Explosive; mass explosion hazard
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H240	Heating may cause an explosion
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H250	Catches fire spontaneously if exposed to air
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H261	In contact with water releases flammable gas
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[ CAS No. 768-11-6 ] {[proInfo.proName]}

Quality Control of [ 768-11-6 ]

Related Doc. of [ 768-11-6 ]

Product Details of [ 768-11-6 ]

Calculated chemistry of [ 768-11-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 768-11-6 ]

Application In Synthesis of [ 768-11-6 ]

[ 768-11-6 ] Synthesis Path-Upstream 1~1

[ 768-11-6 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 768-11-6 ]

Bromides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 768-11-6 ]