[ CAS No. 1125-88-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

2D 3D

Structure of 1125-88-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1125-88-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1125-88-8 ]

SDS Specification

Alternatived Products of [ 1125-88-8 ]

Product Details of [ 1125-88-8 ]

CAS No. :	1125-88-8	MDL No. :	MFCD00008491
Formula :	C₉H₁₂O₂	Boiling Point :	-
Linear Structure Formula :	CHO₂C₆H₅(CH₃)₂	InChI Key :	HEVMDQBCAHEHDY-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	62375
Synonyms :

Calculated chemistry of [ 1125-88-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.19
TPSA :	18.46 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.62 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.21 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.315 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Safety of [ 1125-88-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1125-88-8 ]

* 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 [ 1125-88-8 ]
Downstream synthetic route of [ 1125-88-8 ]

[ 1125-88-8 ] Synthesis Path-Upstream 1~1

1
[ 1125-88-8 ]
[ 52941-82-9 ]

Reference： [1] Synthesis, 1998, # 6, p. 879 - 882
[2] Chemistry - A European Journal, 2014, vol. 20, # 12, p. 3306 - 3310

[ 1125-88-8 ] Synthesis Path-Downstream 1~8

1
[ 57-55-6 ]
[ 1125-88-8 ]
[ 2568-25-4 ]

Reference： [1]Journal of the American Chemical Society,1958,vol. 80,p. 6613,6616

2
[ 1125-88-8 ]
[ 22808-73-7 ]
[ 155495-85-5 ]

Reference： [1]Tetrahedron,1993,vol. 49,p. 11329 - 11340

3
[ 1125-88-8 ]
[ 48149-72-0 ]
[ 20746-64-9 ]

Yield	Reaction Conditions	Operation in experiment
		STEP 1 : (4aR,6S,7R,8R,8aR)-6-(allyloxy)-2-phenylhexahydropyrano[3,2- d][1,3]dioxine-7,8-diol Into a 3-L 3-necked round-bottom flask purged and maintained with an inert atmosphere of nitrogen, was placed (2R,3R,4S,5R,6S)-2-(hydroxymethyl)- 6-(prop-2-en-1 -yloxy)oxane-3,4,5-triol (80 g, 363.27 mmol, 1.00 equiv), CSA (250 mg), (dimethoxymethyl)benzene (82 g, 538.80 mmol, 1.48 equiv), CHCI3 (1.2 L). The resultant suspension was placed in a preheated oil bath (bath temp. 90 C), and the distillate was collected. After approximately 15 ml was collected, the same volume of CHCb was added. This process was repeated. The reaction progress was monitored by TLC. The resulting mixture was washed with 1x500 ml of water and 1x500 ml of saturated aqueous sodium bicarbonate. The resulting mixture was washed with 1x500 ml of brine. The mixture was dried over anhydrous sodium sulfate and concentrated under vacuum. The resulting residue was washed with PE/EA(20: 1) to yield (4aR,6S,7R,8R,8aR)-2-phenyl-6-(prop-2-en-1 -yloxy)-hexahydro-2H-pyrano[3,2- d][1,3]dioxine-7,8-diol as a white solid. 1 H NMR: (300 MHz, CDCI3): delta 7.54- 7.47(m, 2H), 7.41 -7.34(m, 3H), 5.99-5.86(m, 1H), 5.55(s, 1H), 5.34-5.21 (m, 2H), 5.09(s, 1H), 4.29-4.21 (m, 3H), 4.1 1 -4.05(m, 2H), 3.93(s, 2H), 3.74(s, 1H). LC-MS (ES, m/z): 634.2 [2M+NH4] +
	With camphorsulfonic acid; In acetonitrile; for 20h;	Small-scale synthesis: To a solution of allyl alpha-D-galactopyranoside (1.0 g, 4.51 mmol) in acetonitrile (25 ml) was added p-methoxybenzaldehyde dimethyl acetal (1.65 g, 9.08 mmol) followed by CSA (105 mg, 0.45 mmol). After 20 h, Et3N (0.1 ml) was added and the solvent was removed under reduced pressure and the residue was partitioned between EtOAc and water. The aqueous layer was extracted with EtOAc three times and the combined organic extracts were washed with brine, dried with Na2S04, filtered and concentrated. The residue was purified by flash column chromatography on silica gel (40 g column, EtOAc/heptane: 0>20%>100%, Teledyne ISCO Combiflash) to yield a white solid.

Reference： [1]Helvetica Chimica Acta,1995,vol. 78,p. 242 - 264
[2]Advanced Synthesis and Catalysis,2015,vol. 357,p. 3562 - 3572
[3]Patent: WO2018/89449,2018,A1 .Location in patent: Page/Page column 58; 59
[4]Patent: WO2019/215633,2019,A1 .Location in patent: Page/Page column 76; 79-80

4
[ 15294-81-2 ]
[ 1125-88-8 ]
(4,5-Dibromo-[1,2,3]triazol-2-yl)-[1-phenyl-meth-(E)-ylidene]-amine [ No CAS ]
(4,5-Dibromo-[1,2,3]triazol-1-yl)-[1-phenyl-meth-(E)-ylidene]-amine [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1996,p. 1535 - 1543
[2]Journal of the Chemical Society. Perkin transactions I,1996,p. 1535 - 1543

5
[ 1125-88-8 ]
[ 48149-72-0 ]
[ 100759-10-2 ]

Reference： [1]Chemistry - A European Journal,2013,vol. 19,p. 7020 - 7041

6
[ 1125-88-8 ]
[ 35661-51-9 ]
[ 276672-36-7 ]

Reference： [1]Organic Preparations and Procedures International,2018,vol. 50,p. 416 - 423

7
[ 1125-88-8 ]
[ 35661-51-9 ]
[ 1111765-75-3 ]

Yield	Reaction Conditions	Operation in experiment
	With toluene-4-sulfonic acid; In ethanol; water;Reflux;	General procedure: One equiv. of protected hydrazine was dissolved/suspended in EtOH containing 10percent water (approx. 5 ml per 1 mmol of protected hydrazine), 1.05 eq of benzaldehyde acetal was added, followed by the addition of 0.05 equiv. of TsOH in an ethanolic solution (10 mg of TsOH per 0.5 ml of EtOH). The obtained reaction mixture was refluxed and monitored by TLC (silica gel) until full conversion of the starting material was observed. Ethyl acetate/light petroleum mixtures or pure ethyl acetate were used as TLC eluents. After completion of the reaction the solvent was removed under reduced pressure, approx. 15 ml of toluene was added to the residue and the solvent was again removed under reduced pressure. The obtained crude hydrazone was dissolved in commercial stabilized THF (approx. 4 ml per 1mmol of hydrazone), the flask was flushed with argon and 3 equiv. of 1M BH3-THF complex was added at room temperature, followed by 3 hours of stirring. The progress of the reaction was checked by TLC and if some unreacted hydrazone was left, stirring was continued for an additional 45 min. After thefull conversion of hydrazone EtOH (10 ml) was added to the reaction mixture (Caution: Liberation of hydrogen) and the obtained mixture was refluxed for 1 hour. After cooling to room temperature the solvent was removed under reduced pressure and the residue was dissolved in ethyl acetate, washed with saturated NaHCO3 solution, water and saturated NaCl solution. The aqueous phase was extracted twice with ethyl acetate, the extracts were washed with saturated NaCl solution, combined with the organic phase, dried over anhydrous Na2SO4 and evaporated to dryness. The residue was purified by column chromatography on silica gel by using ethyl acetate/light petroleum 1:1 or 1:2 mixtures or pure ethyl acetate as eluent. For the exact information about the eluent used for monitoring reaction progress and chromatographic purifications, see the Rf value for each compound.

Reference： [1]Organic Preparations and Procedures International,2018,vol. 50,p. 416 - 423

8
[ 1125-88-8 ]
[ 41764-74-3 ]
C₁₆H₁₆N₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With toluene-4-sulfonic acid; In ethanol; water;Reflux;	General procedure: One equiv. of protected hydrazine was dissolved/suspended in EtOH containing 10% water (approx. 5 ml per 1 mmol of protected hydrazine), 1.05 eq of benzaldehyde acetal was added, followed by the addition of 0.05 equiv. of TsOH in an ethanolic solution (10 mg of TsOH per 0.5 ml of EtOH). The obtained reaction mixture was refluxed and monitored by TLC (silica gel) until full conversion of the starting material was observed. Ethyl acetate/light petroleum mixtures or pure ethyl acetate were used as TLC eluents. After completion of the reaction the solvent was removed under reduced pressure, approx. 15 ml of toluene was added to the residue and the solvent was again removed under reduced pressure. The obtained crude hydrazone was dissolved in commercial stabilized THF (approx. 4 ml per 1mmol of hydrazone), the flask was flushed with argon and 3 equiv. of 1M BH3-THF complex was added at room temperature, followed by 3 hours of stirring. The progress of the reaction was checked by TLC and if some unreacted hydrazone was left, stirring was continued for an additional 45 min. After thefull conversion of hydrazone EtOH (10 ml) was added to the reaction mixture (Caution: Liberation of hydrogen) and the obtained mixture was refluxed for 1 hour. After cooling to room temperature the solvent was removed under reduced pressure and the residue was dissolved in ethyl acetate, washed with saturated NaHCO3 solution, water and saturated NaCl solution. The aqueous phase was extracted twice with ethyl acetate, the extracts were washed with saturated NaCl solution, combined with the organic phase, dried over anhydrous Na2SO4 and evaporated to dryness. The residue was purified by column chromatography on silica gel by using ethyl acetate/light petroleum 1:1 or 1:2 mixtures or pure ethyl acetate as eluent. For the exact information about the eluent used for monitoring reaction progress and chromatographic purifications, see the Rf value for each compound.

Reference： [1]Organic Preparations and Procedures International,2018,vol. 50,p. 416 - 423

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Technical Information

• Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Friedel-Crafts Reaction • Hydrogenolysis of Benzyl Ether • Nomenclature of Ethers • Preparation of Alkylbenzene • Preparation of Ethers • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Vilsmeier-Haack Reaction

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[ 1125-88-8 ]

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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
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P370	In case of fire:
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P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
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
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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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.
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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.
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.
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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. 1125-88-8 ] {[proInfo.proName]}

Quality Control of [ 1125-88-8 ]

Related Doc. of [ 1125-88-8 ]

Product Details of [ 1125-88-8 ]

Calculated chemistry of [ 1125-88-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1125-88-8 ]

Application In Synthesis of [ 1125-88-8 ]

[ 1125-88-8 ] Synthesis Path-Upstream 1~1

[ 1125-88-8 ] Synthesis Path-Downstream 1~8

Technical Information

Related Functional Groups of [ 1125-88-8 ]

Aryls

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1125-88-8 ]