[ CAS No. 20949-81-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 20949-81-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20949-81-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 20949-81-9 ]

SDS Specification

Alternatived Products of [ 20949-81-9 ]

Product Details of [ 20949-81-9 ]

CAS No. :	20949-81-9	MDL No. :	MFCD02681934
Formula :	C₁₀H₇NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLLKCCGWRITPOV-UHFFFAOYSA-N
M.W :	189.23	Pubchem ID :	736524
Synonyms :

Calculated chemistry of [ 20949-81-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.94
TPSA :	58.2 ?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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	2.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.178 mg/ml ; 0.000943 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.101 mg/ml ; 0.000532 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0327 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Safety of [ 20949-81-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 20949-81-9 ]

* 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.

Downstream synthetic route of [ 20949-81-9 ]

[ 20949-81-9 ] Synthesis Path-Downstream 1~2

1
[ 20949-81-9 ]
[ 7113-10-2 ]

Reference： [1]Bulletin de la Societe Chimique de France,1968,p. 3862 - 3866

2
[ 20949-81-9 ]
[ 18442-22-3 ]
(E)-7-bromo-3-((2-phenylthiazol-4-yl)methylene)chroman-4-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyrrolidine; In methanol; at 20℃; for 16h;	7-Bromochroman-4-one (2.OOg, 8.81 mmol), 2-phenylthiazole-4-carbaldehyde (2.00 g, 10.57 mmol), pyrrolidine(0.728 ml, 8.81 mmol) and MeOH (20.0 mL) were combined. The reaction mixture was stirred at room temperature for 16 h. Then the reaction mixture was diluted with MeOH (10 mL), and the resulting solid was filtered and washed with MeOH to give the title compound. MS ESI calcd. for C19H13BrNO2S [M+Hj 397, found 397.

Reference： [1]Patent: WO2017/95724,2017,A1 .Location in patent: Page/Page column 84; 85

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Isomers

Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 20949-81-9 ]

Aryls

[ 7113-10-2 ]

2-Phenylthiazole-4-carboxylic acid

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[ 198904-53-9 ]

4-(Thiazol-2-yl)benzaldehyde

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[ 885465-97-4 ]

3-Thiazol-2-yl-benzaldehyde

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[ 59937-01-8 ]

Ethyl 2-phenylthiazole-4-carboxylate

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[ 1826-11-5 ]

2-Phenylthiazole

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Aldehydes

[ 198904-53-9 ]

4-(Thiazol-2-yl)benzaldehyde

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3-Thiazol-2-yl-benzaldehyde

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[ 223575-69-7 ]

2-(Thiazol-2-yl)benzaldehyde

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[ 1011-40-1 ]

2-Phenylthiazole-5-carbaldehyde

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[ 133047-46-8 ]

2-Isopropylthiazole-4-carbaldehyde

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Related Parent Nucleus of
[ 20949-81-9 ]

Thiazoles

[ 7113-10-2 ]

2-Phenylthiazole-4-carboxylic acid

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[ 198904-53-9 ]

4-(Thiazol-2-yl)benzaldehyde

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3-Thiazol-2-yl-benzaldehyde

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[ 59937-01-8 ]

Ethyl 2-phenylthiazole-4-carboxylate

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[ 1826-11-5 ]

2-Phenylthiazole

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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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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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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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H401	Toxic to aquatic life
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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. 20949-81-9 ] {[proInfo.proName]}

Quality Control of [ 20949-81-9 ]

Related Doc. of [ 20949-81-9 ]

Product Details of [ 20949-81-9 ]

Calculated chemistry of [ 20949-81-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 20949-81-9 ]

Application In Synthesis of [ 20949-81-9 ]

[ 20949-81-9 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 20949-81-9 ]

Aryls

Aldehydes

Related Parent Nucleus of [ 20949-81-9 ]

Thiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 20949-81-9 ]

Related Parent Nucleus of
[ 20949-81-9 ]