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[ CAS No. 187283-17-6 ] {[proInfo.proName]}

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Chemical Structure| 187283-17-6
Chemical Structure| 187283-17-6
Structure of 187283-17-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 187283-17-6 ]

CAS No. :187283-17-6 MDL No. :MFCD11974929
Formula : C13H18BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UYGBIHFTZHBDEQ-UHFFFAOYSA-N
M.W : 300.19 Pubchem ID :23447255
Synonyms :

Calculated chemistry of [ 187283-17-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.79
TPSA : 38.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.24
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 3.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.44
Solubility : 0.108 mg/ml ; 0.00036 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.107 mg/ml ; 0.000356 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.00301 mg/ml ; 0.00001 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.1

Safety of [ 187283-17-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 187283-17-6 ]

* 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 [ 187283-17-6 ]

[ 187283-17-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 123986-64-1 ]
  • [ 187283-17-6 ]
YieldReaction ConditionsOperation in experiment
95% With phosphorus tribromide; In tetrahydrofuran; at -78℃; for 2h; A solution of 4-(N-t-Boc-aminomethyl)benzyl alcohol (250 mg, 1.1 mmol) in THF (5 mL) was treated with phosphorustribromide (30 uL, 0.32 mmol) at -78° C. for 2 h. After this period, the reaction was quenched with solid NaHCO3 (50 mg) and filtered to remove the solids and the filtrate was evaporated to give 4-(t-Boc-aminomethyl)benzyl bromide (300 mg, 95percent).
32% With pyridine; N-Bromosuccinimide; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 16h; N-Bromosuccinimide (5.13 g, 28.8 mmol) was dissolved in DCM (80 mL) and cooled to 0 0C. A solution of triphenylphosphine (7.18 g, 27.0 mmol) in DCM (20 mL) was prepared and added to the chilled solution followed by pyridine (1.0 mL, 1.26 mmol). Material from step 2 (2.14 g, 9.0 mmol) was dissolved in DCM (20 mL) and added and the reaction allowed to warm to r.t. and stirred for 16 h. The mixture was concentrated and the residue purified by column chromatography (50percent/50percent EtOAc/heptane) to afford the desired compound (864 mg, 32percent). m/z 301 [M++Na]+
  • 2
  • [ 6374-91-0 ]
  • [ 187283-17-6 ]
  • tert-butyl [4-((5,7-dibromoisatin-1-yl)methyl)benzyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% General procedure: 5,7-dibromoisatin 2 (1 g, 3.28 mmol) was taken up in anhydrous DMF (30 mL) and cooled on ice with stirring. Solid K2CO3 (544 mg, 3.94 mmol) was added in one portion, and the dark colored suspension was brought to room temperature and stirred for a further 1 h. 1-Bromo-3-chloropropane (620 mg, 3.94 mmol, 0.387 mL) was added slowly with constant stirring and the reaction mixture was stirred at 80 C for 4-8 h, until the 5,7-dibromoisatin starting material had been consumed (TLC). The reaction mixture was poured into HCl (0.5 M, 50 mL) and extracted with ethyl acetate (3 × 50 mL). The ethyl acetate layer was washed with brine and dried over MgSO4. The solvent was removed, and the crude product was purified by silica gel column chromatography (CH2Cl2 as eluent) to give pure 3 (0.93 g, 74%) as orange red crystals.
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