[ CAS No. 885465-97-4 ] {[proInfo.proName]}

Name: 885465-97-4|3-Thiazol-2-yl-benzaldehyde|95%
Brand: Ambeed
SKU: A275311
Rating: 97 (22 reviews)

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Structure of 885465-97-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 885465-97-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 885465-97-4 ]

SDS Specification

Alternatived Products of [ 885465-97-4 ]

Product Details of [ 885465-97-4 ]

CAS No. :	885465-97-4	MDL No. :	MFCD06797781
Formula :	C₁₀H₇NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJMGIEKCDQXKKZ-UHFFFAOYSA-N
M.W :	189.23	Pubchem ID :	18525725
Synonyms :

Calculated chemistry of [ 885465-97-4 ]

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 Å²

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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.232 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.155 mg/ml ; 0.000818 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 :	2.19

Safety of [ 885465-97-4 ]

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 [ 885465-97-4 ]

* 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 [ 885465-97-4 ]
Downstream synthetic route of [ 885465-97-4 ]

[ 885465-97-4 ] Synthesis Path-Upstream 1~1

1
[ 3034-53-5 ]
[ 87199-16-4 ]
[ 885465-97-4 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 20, p. 5523 - 5527
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 13, p. 5800 - 5816

[ 885465-97-4 ] Synthesis Path-Downstream 1~11

1
[ 161192-25-2 ]
[ 885465-97-4 ]
[ 1459215-88-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 5523 - 5527

2
[ 3034-53-5 ]
[ 87199-16-4 ]
[ 885465-97-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 5523 - 5527
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 5800 - 5816

3
[ 885465-97-4 ]
N,N-dimethyl-4-({(1-methylethyl)[3-(1,3-thiazol-2-yl)benzyl]carbamoyl}amino)benzenesulfonamide [ No CAS ]

Reference： [1]Patent: WO2013/176970,2013,A1

4
[ 885465-97-4 ]
N-[3-(1,3-thiazol-2-yl)benzyl]propan-2-amine [ No CAS ]

Reference： [1]Patent: WO2013/176970,2013,A1

5
[ 885465-97-4 ]
1-(1-methylethyl)-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea [ No CAS ]

Reference： [1]Patent: WO2013/176970,2013,A1

6
[ 885465-97-4 ]
[ 75-31-0 ]
C₁₃H₁₄N₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With trimethyl orthoformate; In tetrahydrofuran; at 23℃; for 16h;	To a solution of <strong>[885465-97-4]3-(1,3-thiazol-2-yl)benzaldehyde</strong> (15 g, 81 mmol, 1.0 eq) in THF (100 mL) was added trimethyl orthoformate (9.0 mL, 8.6 g, 81 mmol, 1.0 eq) followed by isopropyl amine (1 1 mL, 7.3 g, 120 mmol, 1.5 eq) and the resulting reaction was stirred at 23 C for 16 hours. The reaction mixture was concentrated under reduced pressure and the resulting residue was dissolved in methanol (100 mL). Sodium borohydride (6.1 g, 160 mmol, 2.0 eq) was added portionwise over 30 minutes and after addition was complete the reaction was stirred for an additional 30 minutes at 23 C. The reaction mixture was concentrated under reduced pressure and the resulting residue was partitioned between ethyl acetate (200 mL) and 1M aqueous potassium carbonate solution. The aqueous layer was separated and extracted with ethyl acetate (50 mL x 2) and the combined organic layers were dried over sodium sulfate and concentrated under reduced pressure to yield N-[3-(l,3-thiazol-2-yl)benzyl]propan-2-amine (15 g, 80%) as a white solid. NMR (400 MHz, DMSO): delta 7.91-7.86 (m, 2 H); 7.77-7.72 (m, 2 H); 7.39 (d, J = 5.4 Hz, 2 H); 3.72 (s, 2 H); 2.73-2.63 (m, 1 H); 0.98 (d, J = 6.2 Hz, 6 H). LRMS m/z (M+H) 233.2 found, 233.1 required.

Reference： [1]Patent: WO2013/176970,2013,A1 .Location in patent: Page/Page column 52; 53

7
[ 885465-97-4 ]
1-cyclopropyl-1-[3-(1,3-thiazol-2-yl)benzyl]-3-[4-(trifluoromethoxy)phenyl]urea [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 5800 - 5816

8
[ 885465-97-4 ]
[ 1614229-11-6 ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 5800 - 5816

9
[ 885465-97-4 ]
[ 765-30-0 ]
C₁₃H₁₂N₂S [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 5800 - 5816

10
[ 885465-97-4 ]
N-hydroxy-4-((2-methyl-1-((1-(3-(thiazol-2-yl)benzyl)piperidin-4-yl)methyl)-1H-indol-3-yl)methyl)benzamide [ No CAS ]

Reference： [1]Patent: WO2015/102426,2015,A1

11
[ 885465-97-4 ]
methyl 4-((2-methyl-1-(piperidin-4-ylmethyl)-1H-indol-3-yl)methyl)benzoate hydrochloride [ No CAS ]
methyl 4-((2-methyl-1-((1-(3-(thiazol-2-yl)benzyl)piperidin-4-yl)methyl)-1H-indol-3-yl)methyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
24%		Methyl 4-((2-methyl-1-(piperidin-4-ylmethyl)-1H-indol-3-yl)methyl)benzoate hydrochloride (0.300 g, 0.73 mmol), <strong>[885465-97-4]3-(thiazol-2-yl)benzaldehyde</strong> (0.165 g, 0.87 mmol) and acetic acid (0.083 mL, 1.45 mmol) were dissolved in methanol (10 mL), and stirred at room temperature for 30 minutes. Then, sodium cyanoborohydride (0.068 g, 1.09 mmol) was added to the reaction solution, followed by stirring at the same temperature for 16 hours. Then, the reaction mixture was concentrated under reduced pressure to remove the solvent, and a saturated aqueous solution of sodium hydrogen carbonate was added to the concentrate, followed by extraction with ethyl acetate. The organic layer was washed with a saturated aqueous solution of sodium chloride, dried with anhydrous magnesium sulfate, and then concentrated under reduced pressure. The concentrate was purified by column chromatography (SiO2, 12 g cartridge; ethyl acetate/hexane = from 70% to 100%) and concentrated to afford the title compound (0.096 g, 24%) as a white solid.

Reference： [1]Patent: WO2015/102426,2015,A1 .Location in patent: Paragraph 702-704

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Code	Phrase
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P270	Do not eat, drink or smoke when using this product.
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
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P306	IF ON CLOTHING:
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P311	Call a POISON CENTER or doctor/physician.
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P314	Get medical advice/attention if you feel unwell.
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P320
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P321
P322
P330	Rinse mouth.
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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.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P372	Explosion risk in case of fire.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P420	Store away from other materials.
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P402 + P404	Store in a dry place. Store in a closed container.
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P411 + P235	Keep cool.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
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Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 885465-97-4 ] {[proInfo.proName]}

Quality Control of [ 885465-97-4 ]

Related Doc. of [ 885465-97-4 ]

Product Details of [ 885465-97-4 ]

Calculated chemistry of [ 885465-97-4 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 885465-97-4 ]

Application In Synthesis of [ 885465-97-4 ]

[ 885465-97-4 ] Synthesis Path-Upstream 1~1

[ 885465-97-4 ] Synthesis Path-Downstream 1~11

Related Functional Groups of [ 885465-97-4 ]

Aryls

Aldehydes

Related Parent Nucleus of [ 885465-97-4 ]

Thiazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 885465-97-4 ]

Related Parent Nucleus of
[ 885465-97-4 ]