[ CAS No. 823-76-7 ] {[proInfo.proName]}

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2D 3D

Structure of 823-76-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 823-76-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 823-76-7 ]

SDS Specification

Alternatived Products of [ 823-76-7 ]

Product Details of [ 823-76-7 ]

CAS No. :	823-76-7	MDL No. :	MFCD00040418
Formula :	C₈H₁₄O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RIFKADJTWUGDOV-UHFFFAOYSA-N
M.W :	126.20	Pubchem ID :	13207
Synonyms :

Calculated chemistry of [ 823-76-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.66
TPSA :	17.07 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	1.84 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-2.02
Solubility :	1.22 mg/ml ; 0.00963 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	3.1 mg/ml ; 0.0245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Safety of [ 823-76-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 823-76-7 ]

* 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 [ 823-76-7 ]

[ 823-76-7 ] Synthesis Path-Downstream 1~4

1
[ 823-76-7 ]
[ 765-30-0 ]
[ 7584-67-0 ]

Reference： [1]Chimica Therapeutica,1966,vol. 1,p. 320 - 326

2
[ 6914-71-2 ]
[ 823-76-7 ]
C₁₄H₂₀O₄ [ No CAS ]

Reference： [1]Organic and Biomolecular Chemistry,2011,vol. 9,p. 5172 - 5184

3
[ 51738-07-9 ]
[ 823-76-7 ]
[ 1402838-06-5 ]

Yield	Reaction Conditions	Operation in experiment
63%	With sodium methylate; In methanol; at 20℃; for 0.0833333h;	[0136] To a solution of the appropriate commercially available benzaldehyde or 87 (4.31 mmol) in anhydrous MeOH (15 mL) at rt was added NaOMe (4.31 mmol, 0.5 M in MeOH) and the yellow solution was allowed to stir for 5 min. The appropriate ketone (4.31 mmol) was added dropwise as a solution in MeOH (3 mL). After stirring overnight, the solvent was removed under reduced pressure and the crude was diluted with satd. NH4C1 (20 mL). The aqueous layer was extracted with CH2CI2 (3 x 20 mL) and the combined organic extracts were dried (MgS04) and the solvent distilled off under reduced pressure to afford a crude residue. The crude product was purified by silica flash chromatography to afford the following compounds.

Reference： [1]Patent: WO2012/142237,2012,A1 .Location in patent: Page/Page column 85
[2]Journal of Medicinal Chemistry,2019,vol. 62,p. 6705 - 6733

4
[ 823-76-7 ]
[ 1671-88-1 ]
6-cyclohexyl-3-(pyridin-2-yl)-7H-pyrido[2,1-d][1,2,4]triazolo[4,3-b][1,2,5]triazepin-8-ium iodide [ No CAS ]

Reference： [1]Green Chemistry,2020,vol. 22,p. 3111 - 3116

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Isomers

Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Halogenation ? Heat of Combustion ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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[ 823-76-7 ]

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P322
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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:
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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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H401	Toxic to aquatic life
H402	Harmful to aquatic life
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[ CAS No. 823-76-7 ] {[proInfo.proName]}

Quality Control of [ 823-76-7 ]

Related Doc. of [ 823-76-7 ]

Product Details of [ 823-76-7 ]

Calculated chemistry of [ 823-76-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 823-76-7 ]

Application In Synthesis of [ 823-76-7 ]

[ 823-76-7 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 823-76-7 ]

Aliphatic Cyclic Hydrocarbons

Ketones

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 823-76-7 ]