[ CAS No. 78-96-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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Structure of 78-96-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 78-96-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 78-96-6 ]

SDS Specification

Alternatived Products of [ 78-96-6 ]

Product Details of [ 78-96-6 ]

CAS No. :	78-96-6	MDL No. :	MFCD00008139
Formula :	C₃H₉NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HXKKHQJGJAFBHI-UHFFFAOYSA-N
M.W :	75.11	Pubchem ID :	4
Synonyms :

Calculated chemistry of [ 78-96-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	20.4
TPSA :	46.25 ?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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	-0.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.37
Solubility :	174.0 mg/ml ; 2.32 mol/l
Class :	Highly soluble
Log S (Ali) :	0.47
Solubility :	224.0 mg/ml ; 2.98 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.34
Solubility :	166.0 mg/ml ; 2.21 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 78-96-6 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P273-P270-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2735
Hazard Statements:	H302+H312-H314-H412-H227	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 78-96-6 ]

* 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 [ 78-96-6 ]
Downstream synthetic route of [ 78-96-6 ]

[ 78-96-6 ] Synthesis Path-Upstream 1~1

1
[ 78-96-6 ]
[ 107-07-3 ]
[ 6579-55-1 ]

Reference： [1] Bulletin of the Chemical Society of Japan, 1983, vol. 56, # 1, p. 212 - 218
[2] Macromolecules, 2006, vol. 39, # 19, p. 6752 - 6764

[ 78-96-6 ] Synthesis Path-Downstream 1~6

1
[ 4316-94-3 ]
[ 78-96-6 ]
[ 85446-52-2 ]

Reference： [1]European Journal of Medicinal Chemistry,1982,vol. 17,p. 569 - 576

2
[ 28697-11-2 ]
[ 78-96-6 ]
[ 860817-22-7 ]

Yield	Reaction Conditions	Operation in experiment
72%	With N-ethylmorpholine;; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; at 20℃; for 16h;	To a solution of (2S)-l- (carbobenzyloxy)-2-piperidinecarboxylic acid (3. 0g, 12. 0mmol) in tetrahydrofuran (30mL) was added EDC. HC1 (2.053g, 13. 25mmol), 1- hydroxybenzotriazole (1.63g, 12. 0mmol), 1-amino-2-propanol (0. 900g, 12. 0mmol) and N-ethylmorpholine (3.06mL, 24. 0mmol). The reaction was stirred for 16h at room temperature, concentrated in vacuo, diluted with diethyl ether and washed with saturated aqueous sodium bicarbonate. The organic layer was dried over MgS04. The MgS04 was removed by filtration and the filtrate evaporated to afford a colourless oil. The oil was dissolved in diethyl ether, washed with saturated aqueous potassium carbonate and the organic layer dried over MgS04. The MgS04 was removed by filtration and the filtrate evaporated to afford (2S)-benzyl-2-(2- hydroxypropylcarbamoyl) piperidine-l-carboxylate as a colourless oil (2.625g, 72%). HPLC (Method B) retention time 3.23min. Mass spectrum (ES+) m/z 321 (M+H).

Reference： [1]Patent: WO2005/68448,2005,A1 .Location in patent: Page/Page column 53

3
[ 78-96-6 ]
[ 57808-65-8 ]
isopropanolamine closantel salt [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; acetonitrile;	A solution of <strong>[57808-65-8]closantel</strong> in a mixed solvent system of acetonitrile and tetrahydrofuran is treated with an equimolar amount of monoisopropanolamine. The reaction is stirred at 40 C, and then room temperature. Evapoaration of the solvents leads to the isolation of the monoisopropanolamine salt of <strong>[57808-65-8]closantel</strong>. After purification using the standard methods, the salt is characterized.

Reference： [1]Patent: WO2005/74912,2005,A2 .Location in patent: Page/Page column 12

4
[ 28785-06-0 ]
[ 78-96-6 ]
C₁₃H₁₉NO [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 2080 - 2094

5
[ 78-96-6 ]
[ 152628-03-0 ]
[ 1207547-67-8 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In N,N-dimethyl-formamide; at 20℃; for 13h;	Reference Example A10: 4-Methyl-6-(5-methyl-1,3-oxazol-2-yl)-2-propylbenzimidazole [step 1] 6-Methoxycarbonyl-4-methyl-2-propylbenzimidazole (EP502314; 2.1 g, 9.04 mmol) was suspended in ethanol (65 mL), 4 mol/L aqueous sodium hydroxide solution (21 mL) was added, and the mixture was stirred under reflux for 3 hr. The mixture was concentrated under reduced pressure, and water (80 mL) was added. Under ice-cooling, the mixture was adjusted to pH 1 with 2 mol/L hydrochloric acid, and the precipitated solid was collected by filtration. The obtained solid (300 mg, 1.38 mmol) was dissolved in DMF (12 mL), 1-amino-2-propanol (0.21 mL, 2.75 mmol), 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide (316 mg, 1.65 mmol) and 1-hydroxybenzotriazole (253 mg, 1.65 mmol) were added, and the mixture was stirred at room temperature for 13 hr. To the mixture were added saturated aqueous sodium hydrogen carbonate solution (40 mL) and chloroform (150 mL), and the organic layer was washed with brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. Chloroform (5 mL) was added to the residue, and the mixture was stirred at room temperature for 1 hr, and filtered to give 6-(2-hydroxypropylcarbamoyl)-4-methyl-2-propylbenzimidazole (255 mg, 68%).

Reference： [1]Patent: EP2327690,2011,A1 .Location in patent: Page/Page column 88

6
[ 16799-05-6 ]
[ 78-96-6 ]
C₁₁H₁₆ClNO [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71.9%	at 80 - 85℃; for 4h;	22.6g isopropanolamine added to the reaction flask, warmed to 80 ~ 85 C, was slowly added between 22g S2, dropping processThe temperature was controlled at 80 ~ 85 , dropping completed, the reaction incubated 4h, cooled to 45 ~ 50 , 80ml of water and 160ml of toluene was added and stirred30min, liquid separation, the aqueous phase was extracted with toluene 40ml × 2, the combined organic phase was concentrated under reduced pressure to give a light yellow solid, a yellow solidThe body was added to 16ml of toluene and 160ml of cyclohexane, warmed to reflux, incubated for 30min, cooled to 0 ~ 5 C, and then stirred1h, filtered and the filter cake was rinsed with 20ml of cyclohexane. The solid was dried under vacuum at 40-45 C to give a white solid (Inter-S3): 15.4g. CloseRate: 71.9%.

Reference： [1]Patent: CN106478506,2017,A .Location in patent: Paragraph 0113; 0115

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Technical Information

? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Heat of Combustion ? Hydride Reductions ? Jones Oxidation ? Leuckart-Wallach Reaction ? Mannich Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Petasis Reaction ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Amines ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Vilsmeier Reagent ? Swern Oxidation ? Ugi Reaction

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P342	If experiencing respiratory symptoms:
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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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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P391	Collect spillage. Hazardous to the aquatic environment
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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.
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.
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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.
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
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[ CAS No. 78-96-6 ] {[proInfo.proName]}

Quality Control of [ 78-96-6 ]

Related Doc. of [ 78-96-6 ]

Product Details of [ 78-96-6 ]

Calculated chemistry of [ 78-96-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 78-96-6 ]

Application In Synthesis of [ 78-96-6 ]

[ 78-96-6 ] Synthesis Path-Upstream 1~1

[ 78-96-6 ] Synthesis Path-Downstream 1~6

Technical Information

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

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