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[ CAS No. 1097803-59-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1097803-59-2
Chemical Structure| 1097803-59-2
Structure of 1097803-59-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1097803-59-2 ]

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Product Details of [ 1097803-59-2 ]

CAS No. :1097803-59-2 MDL No. :MFCD11642525
Formula : C9H7BrOS Boiling Point : -
Linear Structure Formula :- InChI Key :SENLCBPDEOSXHY-UHFFFAOYSA-N
M.W : 243.12 Pubchem ID :43345309
Synonyms :

Calculated chemistry of [ 1097803-59-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.94
TPSA : 42.37 ?2

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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.106 mg/ml ; 0.000435 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.172 mg/ml ; 0.000709 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.02 mg/ml ; 0.0000822 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 1097803-59-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1097803-59-2 ]

* 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 [ 1097803-59-2 ]

[ 1097803-59-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 3528-17-4 ]
  • [ 909248-27-7 ]
  • [ 13735-13-2 ]
  • [ 1097803-59-2 ]
YieldReaction ConditionsOperation in experiment
10%; 46%; 15% 8-Bromothiochroman-4-one. Into a round bottom flask kept at 0 C., AlCl3 (2.01 g, 15.1 mmol) and 9 mL of CH2Cl2 were added. The reaction system was put under nitrogen and stirred for about 7 minutes before adding 2 mL of a CH2Cl2 solution of thiochroman-4-one (1.24 g, 7.54 mmol). After the reaction mixture was stirred for almost 10 minutes, 4 mL of a CH2Cl2 solution of Br2 (1.28 g, 7.98 mmol) were added during a 30-minute period and, the reaction mixture was stirred at 0 C. for 4 h. At the end of this period of time, the reaction mixture was poured into 50 mL of ice-water and, the product was extracted 3 times from the aqueous phase with EtOAc. The resultant organic phase was washed once with brine and dried under Na2SO4. After the crude reaction mixture was purified by flash chromatography (20% EtOAc/80% hex), 1.34 g of a mixture of 6-bromide (63% pure, 46% yield), 8-bromide (20% pure, 15% yield), and 6,8-dibromo (17% pure, 10% yield) was obtained.8-Bromo-thiocroman-4-one: 1H NMR (300 MHz, CDCl3, δ): 8.07 (ddd, J=7.9, 1.4, 0.7, ArH, 1H), 7.63 (ddd, J=7.7, 1.4, 0.7, ArH, 1H), 7.03 (td, J=7.9, 0.7, ArH, 1H), 3.22 (m, CH2, 2H), 2.93 (m, CH2, 2H).
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