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[ CAS No. 10485-09-3 ] {[proInfo.proName]}

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Chemical Structure| 10485-09-3
Chemical Structure| 10485-09-3
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Product Details of [ 10485-09-3 ]

CAS No. :10485-09-3 MDL No. :MFCD06797863
Formula : C9H7Br Boiling Point : -
Linear Structure Formula :- InChI Key :CCUYEVNCRQDQRF-UHFFFAOYSA-N
M.W : 195.06 Pubchem ID :575586
Synonyms :

Calculated chemistry of [ 10485-09-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.25
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 3.38
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0678 mg/ml ; 0.000348 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.317 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0286 mg/ml ; 0.000147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 10485-09-3 ]

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

Application In Synthesis of [ 10485-09-3 ]

* 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.

  • Downstream synthetic route of [ 10485-09-3 ]

[ 10485-09-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 10485-09-3 ]
  • [ 13291-18-4 ]
  • [ 38740-43-1 ]
  • 2
  • [ 10485-09-3 ]
  • [ 67300-99-6 ]
  • 2-(1-phenylvinyl)-1H-indene [ No CAS ]
  • 3
  • [ 10485-09-3 ]
  • [ 94012-71-2 ]
  • [ 902759-00-6 ]
  • 4
  • [ 10485-09-3 ]
  • [ 1692-25-7 ]
  • 3-(1<i>H</i>-inden-2-yl)-pyridine [ No CAS ]
  • 5
  • [ 22385-77-9 ]
  • [ 10485-09-3 ]
  • [ 218604-62-7 ]
  • 6
  • [ 110-18-9 ]
  • [ 10485-09-3 ]
  • C9H7Br(1-)*2C6H16N2*Li(1+) [ No CAS ]
  • 7
  • [ 928118-99-4 ]
  • [ 10485-09-3 ]
  • [ 787-61-1 ]
YieldReaction ConditionsOperation in experiment
54% With bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; for 24h;Reflux; 1.2 g (6.2 mmol) of <strong>[10485-09-3]2-bromoindene</strong>, 3.4 g (8.4 mmol) of tributyl-(1H-inden-2-yl)-stannane, 0.44 g (0.63 mmol) of (PPh3)2PdCl2, and 70 mL of THF were refluxed for 24 hours. Then the reaction was added with water and extracted with ethyl acetate for 3 times. The organic layers were combined and dried with anhydrous MgSO4. The solvent was removed by rotary vacuum evaporator and the residue was purified by silica gel chromatography (hexane/dichloromethane = 10/1) to afford 2,2’-biindene (0.79g, 3.4 mmol, 54% yield).
  • 8
  • [ 10485-09-3 ]
  • 2-(tributylstannyl)benzothiophene [ No CAS ]
  • 2-(2'-indenyl)benzothiophene [ No CAS ]
  • 9
  • [ 10485-09-3 ]
  • [ 75-78-5 ]
  • bis(2-indenyl)dimethylsilane [ No CAS ]
  • 1,2'-2,1'-[bis(dimethylsilyldiyl)]bisindene [ No CAS ]
  • 10
  • [ 10485-09-3 ]
  • [ 75-78-5 ]
  • bis(2-bromo-3H-indenyl)dimethylsilane [ No CAS ]
  • 11
  • [ 29786-93-4 ]
  • [ 10485-09-3 ]
  • (2-bromoindenyl)lithium [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% In hexanes; at -30 - 20℃; for 20.1667h; In the Glove Box, 32.0 ml of 1.6 M "BuLi (51.2 mmol) in hexanes were added dropwise for 10 min at -3O0C to a solution of 10.0 g (51.3 mmol) of 2- bromoindene in 220 ml of hexanes. This mixture was stirred for 20 h at ambient temperature. The precipitate that formed was filtered off, washed with 3 x 50 ml of hexanes, and dried in vacuum. This procedure gave 7.92 g (77%, 39.4 mmol) of the lithium salt of <strong>[10485-09-3]2-bromoindene</strong>, which was then added at -1000C to a suspension of 4.59 g (19.7 mmol) of ZrCl4 in 200 ml of CH2Cl2. The reaction mixture was slowly warmed for 1 h to 2O0C and, then, stirred for 24 h at ambient temperature. The resulting mixture was filtered through Celite 503 and the filtrate was evaporated to about 70 ml. Crystals that precipitated at -3O0C were separated, washed with 3 x 20 ml of cold hexanes, and dried in vacuum. Yield 11.2 g (52%) of a yellow crystalline product.Anal. calc. for C18H12Br2Cl2Zr: C, 39.29; H, 2.20. Found: C, 39.67; H, 2.39.1H NMR (CD2Cl2): δ 7.46 (dd, J= 6.6 Hz, J= 3.2 Hz, 4H, 4,4',7,7'-H), 7.19 (dd, J= 6.6 Hz, J= 3.2 Hz, 4H, 5,5',6,6'-H), 6.48 (s, 4H, 1,1',3,3'-H).13C NMR (CD2Cl2): δ 128.4, 127.8, 125.9, 110.1, 107.4.
  • 12
  • [ 10485-09-3 ]
  • [ 2633-66-1 ]
  • [ 749870-00-6 ]
YieldReaction ConditionsOperation in experiment
68% tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium(0); In tetrahydrofuran; at 20℃; for 48h; A mixture of 50.0 ml (20.0 mmol) of 0.4 M mesitylmagnesium bromide in THF, 230 mg (0.40 mmol) of Pd(dba)2, 162 mg (0.80 mmol) of P^Bu3, and 3.90 g (20.0 mmol) of 2-bromo-lH-indene was stirred for 48 h at ambient temperature. Then, to the resulting mixture 200 ml of brine was added. The organic layer was separated, and the aqueous layer was extracted with 3 x 100 ml of ether. The combined organic fractions were dried over K2CO3 and then evaporated to dryness. The product was isolated by flash chromatography on Silica Gel 60 (40-63 urn, d 30 mm, 1 300 mm, eluent: hexanes-dichloromethane, 20:1, vol.). Yield 3.19 g (68%) of white solid.Anal. calc. for C18H18: C, 92.26; H, 7.74. Found: C, 92.33; H, 7.73.1H NMR (CDCl3): δ 7.52 (m, IH, 7-H in indenyl), 7.46 (m, IH, 4-H in indenyl), 7.35 (m, IH, 6-H in indenyl), 7.24 (m, IH, 5-H in indenyl), 6.97 (s, 2H, 3,5-H in mesityl), 6.68 (m, IH, 3-H in indenyl), 3.60 (m, 2H, CH2), 2.36 (s, 3H, 4- Me in mesityl), 2.22 (s, 6H, 2,6-Me in mesityl).
  • 13
  • [ 10485-09-3 ]
  • [ 556-63-8 ]
  • [ 41712-14-5 ]
  • 14
  • [ 10485-09-3 ]
  • [ 947617-22-3 ]
  • bis-2-indenyl-1,8-naphthalene [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% The synthesis of the naphthyl ligand is shown in scheme 2. <strong>[10485-09-3]2-bromoindene</strong> (6.66 g, 0.0342 moles) was taken in a round-bottomed flask and dissolved in toluene. Tetrakis triphenyl phosphine palladium (0.054gm, 8mol%) was added to the above solution and stirred for 10-15 min. To this solution the diboronic acid from step 1 (3g, 0.0156 moles) dissolved in ethanol (5ml) was added, followed by aqueous sodium carbonate (2M, 10ml). The reaction mixture was heated to 80C and stirred for 24hrs. It was cooled and extracted with dichloromethane (DCM; 5 x 50ml). The DCM portion was then extracted with water (2 x 50ml), dried over sodium sulfate and concentrated. The crude compound was purified by column chromatography by continuously eluting with hexane as the eluent. Crude yield = 3g; Purified yield = 1.6g (33%)
  • 15
  • [ 54221-96-4 ]
  • [ 2083-91-2 ]
  • [ 10485-09-3 ]
  • 1-(1H-inden-2-yl)-1-(6-methoxypyridin-2-yl)-N,N-dimethylmethanamine [ No CAS ]
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