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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
Structure of 10485-09-3 * Storage: {[proInfo.prStorage]}

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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   1~12

  • 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
  • [ 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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