[ CAS No. 496-11-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

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

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Quality Control of [ 496-11-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 496-11-7 ]

SDS Specification

Alternatived Products of [ 496-11-7 ]

Product Details of [ 496-11-7 ]

CAS No. :	496-11-7	MDL No. :	MFCD00003795
Formula :	C₉H₁₀	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PQNFLJBBNBOBRQ-UHFFFAOYSA-N
M.W :	118.18	Pubchem ID :	10326
Synonyms :

Calculated chemistry of [ 496-11-7 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.07
TPSA :	0.0 ?2

Pharmacokinetics

GI absorption :	Low
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) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.101 mg/ml ; 0.000852 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.167 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.079 mg/ml ; 0.000668 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Safety of [ 496-11-7 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P301+P310+P331	UN#:	3295
Hazard Statements:	H226-H304	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 496-11-7 ]

* 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.

Upstream synthesis route of [ 496-11-7 ]
Downstream synthetic route of [ 496-11-7 ]

[ 496-11-7 ] Synthesis Path-Upstream 1~2

1
[ 496-11-7 ]
[ 38997-97-6 ]

Reference： [1] Monatshefte fur Chemie, 1996, vol. 127, # 3, p. 275 - 290
[2] Chemische Berichte, 1972, vol. 105, p. 2565 - 2574

2
[ 496-11-7 ]
[ 17623-96-0 ]
[ 24373-98-6 ]

Reference： [1] Tetrahedron, 1989, vol. 45, # 24, p. 7869 - 7878

[ 496-11-7 ] Synthesis Path-Downstream 1~11

1
[ 496-11-7 ]
[ 611-14-3 ]

Reference： [1]Zhurnal Obshchei Khimii,1936,vol. 6,p. 947,948
Chemisches Zentralblatt,1937,vol. 108,p. 1933
[2]Journal of Catalysis,2013,vol. 300,p. 113 - 124

2
[ 496-11-7 ]
[ 24425-40-9 ]
[ 32202-61-2 ]

Reference： [1]Patent: DE434403,
Fortschr. Teerfarbenfabr. Verw. Industriezweige,vol. 15,p. 341

3
[ 496-11-7 ]
[ 6134-53-8 ]
[ 6134-54-9 ]

Yield	Reaction Conditions	Operation in experiment
	With benzyltrimethylazanium tribroman-2-uide; zinc dibromide; In acetic acid; at 20℃; for 4h;	Reference Synthetic Example 51-[5-(2,3-Dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethanone(1) Synthesis of (2,3-dihydro-1H-inden-5-yl)boronic acid Synthesis was carried out by the following synthesis methods 3 and 4.Synthesis Method 35.91 g (0.05 mol) of 2,3-dihydro-1H-indene was stirred with 60 ml of acetic acid at room temperature, and to the resulting solution, 12.3 g (0.055 mol) of zinc (II) bromide was added and then 19.5 g (0.05 mol) of benzyltrimethylammonium tribromide was added. After the addition, the reaction solution was stirred at room temperature for 4 hours to complete the reaction. After completion of the reaction, the reaction solution was extracted by adding ethyl acetate and saturated aqueous sodium chloride. The ethyl acetate layer was neutralized and washed with saturated aqueous sodium hydrogen carbonate, dried over anhydrous magnesium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: n-hexane) to isolate 5.11 g of an oil (yield: 51.9%). The oil turned out to be a mixture of about 70 to 80% of the 5-bromide and about 30 to 20% of the 4-bromide upon 1H-NMR analysis. 8.3 g (0.0421 mol) of 5-bromo-2,3-dihydro-1H-indene and 4-bromo-2,3-dihydro-1H-indene was stirred with 40 ml of dry tetrahydrofuran with cooling to -78 C., and 32.0 ml of 1.6 M n-butyllithium in n-hexane was added dropwise. After the dropwise addition, the reaction solution was stirred at -78 C. for 15 minutes, and 8.75 g (0.0842 mol) of trimethyl borate was added. After the dropwise addition, the reaction solution was stirred for 3 hours while the temperature was allowed to elevate to -20 C. Then, 50 ml of 1 M hydrochloric acid was added dropwise, and the reaction solution was stirred for 2 hours while the temperature was allowed to elevate to room temperature. The reaction solution was extracted by adding 300 ml of ethyl acetate and 250 ml of saturated aqueous sodium chloride. The ethyl acetate layer was washed with saturated aqueous sodium chloride and dried over anhydrous sodium sulfate, and the ethyl acetate was evaporated under reduced pressure. The residual crystals were stirred with 20 ml of ethyl acetate and dispersed by adding 150 ml of n-hexane. The crystals were collected by filtration, washed with n-hexane and dried to obtain 2.5 g of the desired product (yield: 36.7%).

Reference： [1]Bulletin de la Societe Chimique de France,1983,vol. 2,p. 96 - 104
[2]Journal of the American Chemical Society,1941,vol. 63,p. 301
[3]Journal of Organic Chemistry,1988,vol. 53,p. 4531 - 4534
[4]Patent: US2012/209005,2012,A1 .Location in patent: Page/Page column 32

4
[ 496-11-7 ]
[ 6134-53-8 ]

Reference： [1]Synthetic Communications,1992,vol. 22,p. 1095 - 1099

5
[ 496-11-7 ]
[ 32202-61-2 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1975,p. 519 - 523
[2]Monatshefte fur Chemie,1974,vol. 105,p. 1362 - 1373
[3]Patent: WO2019/68772,2019,A1

6
[ 496-11-7 ]
[ 7726-95-6 ]
[ 64-19-7 ]
[ 6134-53-8 ]
[ 6134-54-9 ]

Reference： [1]Journal of the American Chemical Society,1941,vol. 63,p. 301

7
[ 496-11-7 ]
C₉H₈Br₂ [ No CAS ]
[ 6134-53-8 ]
[ 6134-54-9 ]

Yield	Reaction Conditions	Operation in experiment
	With aluminum oxide; bromine;	Bromine (6.40 g, 40.0 mmol) adsorbed on alumina (30 g, neutral, Brockmann grade 1) was added to indane (4.70 g, 40.0 mmol) also adsorbed on alumina (30 g, neutral, Brockmann grade 1). The mixture was stirred until the color of the bromine disappeared (tlc showed completion). The reaction mixture was filtered through silica gel (100 g eluting with CH2Cl2) and the filtrate was concentrated in vacuo to provide the crude bromoindane (7.40 g) as a brown oil. The crude material was purified by flash chromatography (200 g SiO2, hexanes) to give a mixture of 2 mono-brominated indanes and a dibrominated indane (5.95 g, 68%) as yellow oil.
		Preparation of the Mixture of Boronic Acids. (According to Ranu, Synth. Comm. 1095 (1992) Bromine (6.40 g, 40.0 mmol) adsorbed on alumina (30 g, neutral, Brockmann grade 1) was added to indane (4.70 g, 40.0 mmol) also adsorbed on alumina (30 g, neutral, Brockmann grade 1). The mixture was stirred until the color of the bromine disappeared (tlc showed completion). The reaction mixture was filtered through silica gel (100 g eluting with CH2Cl2) and the filtrate was concentrated in vacuo to provide the crude bromoindane (7.40 g) as a brown oil. The crude material was purified by flash chromatography (200 g SiO2, hexanes) to give a mixture of 2 mono-brominated indanes and a dibrominated indane (5.95 g, 68%) as yellow oil.

Reference： [1]Patent: US2006/270686,2006,A1 .Location in patent: Page/Page column 27
[2]Patent: US2008/280891,2008,A1 .Location in patent: Page/Page column 27

8
[ 496-11-7 ]
[ 95-47-6 ]
[ 611-14-3 ]
[ 108-88-3 ]

Reference： [1]Catalysis science and technology,2013,vol. 3,p. 208 - 221
[2]Journal of Catalysis,2013,vol. 300,p. 113 - 124

9
[ 496-11-7 ]
[ 95-47-6 ]
[ 611-14-3 ]
[ 103-65-1 ]

Reference： [1]Catalysis science and technology,2013,vol. 3,p. 208 - 221
[2]Journal of Catalysis,2013,vol. 300,p. 113 - 124
[3]ChemCatChem,2014,vol. 6,p. 885 - 894

10
[ 496-11-7 ]
[ 95-47-6 ]
[ 611-14-3 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen; at 350℃; under 760.051 Torr;	The PVP-stabilized catalysts were calcined at 200C in static air, followed by in situ reduction at 375Cin a flow of hydrogen (80 mL/min). The catalytic indan ring opening was carried out at an internal temperature of 350C and 1 atm pressure. Indan ((4.7 ± 0.6) × 10-6mol/min flow rate) was fed into the catalytic system by bubbling 120 mL/min hydrogen through indan at a constant temperature of 10C. The gas outlet from the reactor was analyzed online using a Varian 430 gas chromatograph equipped with FID. As reported previously [20],

Reference： [1]Catalysis science and technology,2013,vol. 3,p. 208 - 221
[2]Applied Catalysis A: General,2015,vol. 502,p. 350 - 360

11
[ 496-11-7 ]
[ 95-47-6 ]
[ 611-14-3 ]
[ 103-65-1 ]
[ 108-88-3 ]

Reference： [1]Journal of Catalysis,2013,vol. 300,p. 113 - 124
[2]ChemCatChem,2014,vol. 6,p. 885 - 894

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[ 496-11-7 ]

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[ CAS No. 496-11-7 ] {[proInfo.proName]}

Quality Control of [ 496-11-7 ]

Related Doc. of [ 496-11-7 ]

Product Details of [ 496-11-7 ]

Calculated chemistry of [ 496-11-7 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 496-11-7 ]

Application In Synthesis of [ 496-11-7 ]

[ 496-11-7 ] Synthesis Path-Upstream 1~2

[ 496-11-7 ] Synthesis Path-Downstream 1~11

Technical Information

Related Functional Groups of [ 496-11-7 ]

Aryls

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 496-11-7 ]