[ CAS No. 758-96-3 ] {[proInfo.proName]}

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2D 3D

Structure of 758-96-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 758-96-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 758-96-3 ]

SDS Specification

Alternatived Products of [ 758-96-3 ]

Product Details of [ 758-96-3 ]

CAS No. :	758-96-3	MDL No. :	MFCD00009301
Formula :	C₅H₁₁NO	Boiling Point :	-
Linear Structure Formula :	(CH₃)₂NCOCH₂CH₃	InChI Key :	MBHINSULENHCMF-UHFFFAOYSA-N
M.W :	101.15	Pubchem ID :	12965
Synonyms :

Calculated chemistry of [ 758-96-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.25
TPSA :	20.31 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	-0.09
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	54.8 mg/ml ; 0.542 mol/l
Class :	Very soluble
Log S (Ali) :	0.14
Solubility :	138.0 mg/ml ; 1.37 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.65
Solubility :	22.4 mg/ml ; 0.222 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 758-96-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 758-96-3 ]

* 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 [ 758-96-3 ]
Downstream synthetic route of [ 758-96-3 ]

[ 758-96-3 ] Synthesis Path-Upstream 1~1

1
[ 3034-53-5 ]
[ 758-96-3 ]
[ 43039-98-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 7, p. 2176 - 2186

[ 758-96-3 ] Synthesis Path-Downstream 1~7

1
[ 6086-21-1 ]
[ 758-96-3 ]
1-(2-Methyl-2H-[1,2,4]triazol-3-yl)-propan-1-one [ No CAS ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1993,vol. 41,p. 1226 - 1231

2
[ 758-96-3 ]
[ 101166-65-8 ]
[ 1070799-18-6 ]

Reference： [1]Journal of the American Chemical Society,2008,vol. 130,p. 13542 - 13543
[2]Journal of the American Chemical Society,2010,vol. 132,p. 2839 - 2844

3
[ 758-96-3 ]
[ 43156-47-4 ]
C₁₇H₁₉N₃O₂S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With trichlorophosphate; In toluene; at 120℃; for 4.0h;	General procedure: A solution of 2-nitro-5-substitutedaniline (1 mmol), difference substituted N,N-dimethylamine(1.5 mmol) and phosphorus oxychloride (2.5 mL) in toluene(10 mL) was refluxed for 4 h at 120 8C. The mixture was cooledand poured onto crushed ice, then made basic with sodiumbicarbonate solution. The organic layer was washed with water,then dried over sodium sulfate and evaporated under vacuo. Thecrude material was purified by chromatography on silica gelcolumn using ethyl acetate and petroleum ether (1:1 by volume)as the eluent. The solvent was removed under reduced pressure toafford the different substituted N,N-dimethyl-N0-(2-nitrophenyl)imidamide intermediates (2). Next, a mixture of 2 (1 mmol) andstannous chloride dihydrate (4 mmol) in ethanol (10 mL) wasstirred at room temperature for 1 h. The solvent was removedunder vacuo and the mixture was dissolved in dichloromethaneand washed with sodium bicarbonate solution. The organic layerwas then dried over sodium sulfate and evaporated in vacuo. Thecrude material was purified by chromatography on silica gelcolumn using ethyl acetate and petroleum ether (1:2 by volume) aseluent. The solvent was removed under reduced pressure to give2,5-disubstitued benzimidazoles 3.

Reference： [1]Chinese Chemical Letters,2014,vol. 25,p. 155 - 158

4
[ 758-96-3 ]
[ 455-37-8 ]
N,N'-methylenebis(3-fluorobenzamide) [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,2019,vol. 97,p. 37 - 41

5
[ 2243-82-5 ]
[ 758-96-3 ]
[ 30818-58-7 ]

Reference： [1]Canadian Journal of Chemistry,2019,vol. 97,p. 37 - 41

6
[ 758-96-3 ]
[ 85118-03-2 ]
N,N'-methylenebis(2,5-difluorobenzamide) [ No CAS ]

Reference： [1]Canadian Journal of Chemistry,2019,vol. 97,p. 37 - 41

7
[ 758-96-3 ]
[ 2905-65-9 ]
3-(3-chlorophenyl)-N,N,2-trimethyl-3-oxopropanamide [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2020,vol. 59,p. 15565 - 15569
Angew. Chem.,2020,vol. 132,p. 15695 - 15699,5

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Technical Information

? Acyl Group Substitution ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Heat of Combustion ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Amines ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

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P233	Keep container tightly closed.
P234	Keep only in original container.
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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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Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
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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.
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P361	Remove/Take off immediately all contaminated clothing.
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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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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.
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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.
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
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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H240	Heating may cause an explosion
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H261	In contact with water releases flammable gas
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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

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[ CAS No. 758-96-3 ] {[proInfo.proName]}

Quality Control of [ 758-96-3 ]

Related Doc. of [ 758-96-3 ]

Product Details of [ 758-96-3 ]

Calculated chemistry of [ 758-96-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 758-96-3 ]

Application In Synthesis of [ 758-96-3 ]

[ 758-96-3 ] Synthesis Path-Upstream 1~1

[ 758-96-3 ] Synthesis Path-Downstream 1~7

Technical Information

Related Functional Groups of [ 758-96-3 ]

Aliphatic Chain Hydrocarbons

Amides

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 758-96-3 ]