[ CAS No. 66947-92-0 ] {[proInfo.proName]}

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2D 3D

Structure of 66947-92-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66947-92-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 66947-92-0 ]

SDS Specification

Alternatived Products of [ 66947-92-0 ]

Product Details of [ 66947-92-0 ]

CAS No. :	66947-92-0	MDL No. :	MFCD00468672
Formula :	C₉H₈N₂O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNGZINUIRBDWED-UHFFFAOYSA-N
M.W :	208.24	Pubchem ID :	829035
Synonyms :

Calculated chemistry of [ 66947-92-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.3
TPSA :	93.45 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.456 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0715 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.421 mg/ml ; 0.00202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Safety of [ 66947-92-0 ]

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

Application In Synthesis of [ 66947-92-0 ]

* 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 [ 66947-92-0 ]
Downstream synthetic route of [ 66947-92-0 ]

[ 66947-92-0 ] Synthesis Path-Upstream 1~1

1
[ 66947-92-0 ]
[ 93-85-6 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 17, p. 4982 - 4986

[ 66947-92-0 ] Synthesis Path-Downstream 1~1

1
[ 66947-92-0 ]
[ 22514-58-5 ]

Yield	Reaction Conditions	Operation in experiment
99%		2-Bromo-benzothiazole-6-carboxylic acid; [00105] To a solution of 2-bromo-benzothiazole-6-carboxylic acid methyl ester (1.256 g, 4.39 mmol) in THF (60 mL) and H2O (20 mL) is added lithium hydroxide monohydrate (920 mg, 21.9 mmol) at 0 0C. The mixture is stirred at rt overnight. The mixture is treated with IN HCl solution to adjust pH to 2 and extracted with ethyl acetate. The organic phase is washed with brine. The solvent is removed in vacuo and the crude product is used for next step without further purification. MS(ESI) m/z: 257.9 (M+l) +.

Reference： [1]Patent: WO2008/124393,2008,A1 .Location in patent: Page/Page column 33-34

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Isomers

Technical Information

? Acyl Group Substitution ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Hydride Reductions ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Amines ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

Historical Records

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[ 66947-92-0 ]

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P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 66947-92-0 ] {[proInfo.proName]}

Quality Control of [ 66947-92-0 ]

Related Doc. of [ 66947-92-0 ]

Product Details of [ 66947-92-0 ]

Calculated chemistry of [ 66947-92-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 66947-92-0 ]

Application In Synthesis of [ 66947-92-0 ]

[ 66947-92-0 ] Synthesis Path-Upstream 1~1

[ 66947-92-0 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 66947-92-0 ]

Esters

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 66947-92-0 ]