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[ CAS No. 1100509-38-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1100509-38-3
Chemical Structure| 1100509-38-3
Chemical Structure| 1100509-38-3
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Quality Control of [ 1100509-38-3 ]

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Product Details of [ 1100509-38-3 ]

CAS No. :1100509-38-3 MDL No. :MFCD20482681
Formula : C10H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :AJKRPJAQUJYKER-UHFFFAOYSA-N
M.W : 240.10 Pubchem ID :21865448
Synonyms :

Calculated chemistry of [ 1100509-38-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.81
TPSA : 20.31 Ų

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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.24 mg/ml ; 0.001 mol/l
Class : Soluble
Log S (Ali) : -2.17
Solubility : 1.63 mg/ml ; 0.0068 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0481 mg/ml ; 0.0002 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 1100509-38-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1100509-38-3 ]

* 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 [ 1100509-38-3 ]

[ 1100509-38-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1109230-25-2 ]
  • [ 74-88-4 ]
  • [ 1100509-38-3 ]
YieldReaction ConditionsOperation in experiment
86.5% <strong>[1109230-25-2]5-bromo-3,4-dihydroisoquinolin-1(2H)-one</strong> (4.65 g, 20.60 mmol) was dissolved in anhydrous 100 mL vialDMF (20 mL). NaH (1.54 g, 51.30 mmol) was slowly added at -5 C and stirring was continued for 10 min. Slowly join CH3I(2.6 mL, 42 mmol), the reaction was stirred at low temperature. The reaction was monitored by TLC. The reaction was quenched slowly with water, and extracted with EA (10 mL×3).Washed with water, dried over anhydrous sodium sulfate and concentrated.Silica gel column chromatography, PE/EA=20/1-5/1 rinse,A pale yellow viscous liquid of 4.17 g, a yield of 86.5%,
  • 2
  • [ 1100509-38-3 ]
  • [ 118206-31-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl / 1,4-dioxane / 105 °C / Inert atmosphere 2: hydroxylamine hydrochloride; potassium carbonate / water; methanol / 20 °C
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