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[ CAS No. 103143-23-3 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 103143-23-3
Chemical Structure| 103143-23-3
Chemical Structure| 103143-23-3
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Quality Control of [ 103143-23-3 ]

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Product Citations

Product Details of [ 103143-23-3 ]

CAS No. :103143-23-3 MDL No. :MFCD18410675
Formula : C12H11BrO Boiling Point : -
Linear Structure Formula :- InChI Key :OUUFWZKNTSSFAO-UHFFFAOYSA-N
M.W : 251.12 Pubchem ID :13667132
Synonyms :

Calculated chemistry of [ 103143-23-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.28
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 3.92
Log Po/w (WLOGP) : 3.59
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 3.97
Consensus Log Po/w : 3.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.26
Solubility : 0.0137 mg/ml ; 0.0000546 mol/l
Class : Moderately soluble
Log S (Ali) : -3.81
Solubility : 0.0386 mg/ml ; 0.000154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.000867 mg/ml ; 0.00000345 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 103143-23-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331-H341 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 103143-23-3 ]

* 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 [ 103143-23-3 ]

[ 103143-23-3 ] Synthesis Path-Downstream   1~22

  • 1
  • [ 5693-54-9 ]
  • [ 103143-23-3 ]
  • 2-[1,3]Dioxolan-2-yl-1-(7-methoxy-naphthalen-2-ylmethyl)-pyridinium; bromide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In acetone Heating;
  • 2
  • [ 5665-20-3 ]
  • [ 103143-23-3 ]
YieldReaction ConditionsOperation in experiment
84% With phosphorus tribromide In benzene for 12h; Ambient temperature;
2 g With phosphorus tribromide for 96h; Ambient temperature;
  • 3
  • [ 103143-23-3 ]
  • [ 105-53-3 ]
  • 2-(7-Methoxy-naphthalen-2-ylmethyl)-malonic acid diethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium ethanolate 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h; Multistep reaction;
  • 4
  • [ 1131-53-9 ]
  • [ 103143-23-3 ]
YieldReaction ConditionsOperation in experiment
88% With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 2h; Heating;
  • 5
  • [ 5060-82-2 ]
  • [ 103143-23-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 97 percent / pyridine / CH2Cl2 / 0 - 20 °C 2.1: CuCN / diethyl ether; tetrahydrofuran / 0.17 h / -20 °C 2.2: 75 percent / diethyl ether; tetrahydrofuran / 48 h / -25 °C 3.1: 88 percent / N-bromosuccinimide; AIBN / CCl4 / 2 h / Heating
  • 6
  • [ 135653-94-0 ]
  • [ 103143-23-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: CuCN / diethyl ether; tetrahydrofuran / 0.17 h / -20 °C 1.2: 75 percent / diethyl ether; tetrahydrofuran / 48 h / -25 °C 2.1: 88 percent / N-bromosuccinimide; AIBN / CCl4 / 2 h / Heating
  • 7
  • [ 72775-48-5 ]
  • [ 103143-23-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 97 percent / LiAlH4 2: 84 percent / PBr3 / benzene / 12 h / Ambient temperature
  • 8
  • [ 103143-23-3 ]
  • [ 103143-26-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: acetone / Heating 2: HBr (48percent) / 100 °C 3: 97 percent / H2 / Adams PtO2 / aq. ethanol
  • 9
  • [ 103143-23-3 ]
  • [ 103143-27-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetone / Heating 2: HBr (48percent) / 100 °C
  • 10
  • [ 103143-23-3 ]
  • [ 72907-95-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature 5: potassium ferricyanide, KOH / H2O / 24 h / 60 - 70 °C
  • 11
  • [ 103143-23-3 ]
  • [ 3451-02-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature 5: 1.) fumming HNO3, 2.) H2SO4 / 1.) H2O, 160-170 deg C, 24 h
  • 12
  • [ 103143-23-3 ]
  • [ 5665-24-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating
  • 13
  • [ 103143-23-3 ]
  • [ 5670-11-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature
  • 14
  • [ 103143-23-3 ]
  • [ 5665-25-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C
  • 15
  • [ 103143-23-3 ]
  • [ 72908-01-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 10 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature 5: 1.) sodium ethoxide / 1.) benzene, 1 h. 2.) benzene, 24 h 6: 1.) sodium ethoxide / 1.) benzene, 2 h, 2.) DMF, 100 deg C, 20 h 7: 48percent HBr, glacial acetic acid / 120 h / Heating 8: H2SO4 9: 27.6 percent / NH3 / methanol / 168 h / Ambient temperature 10: 51 percent / NaBH4 / ethanol / 20 h / Ambient temperature
  • 16
  • [ 103143-23-3 ]
  • [ 72908-00-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 9 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature 5: 1.) sodium ethoxide / 1.) benzene, 1 h. 2.) benzene, 24 h 6: 1.) sodium ethoxide / 1.) benzene, 2 h, 2.) DMF, 100 deg C, 20 h 7: 48percent HBr, glacial acetic acid / 120 h / Heating 8: H2SO4 9: 27.6 percent / NH3 / methanol / 168 h / Ambient temperature
  • 17
  • [ 103143-23-3 ]
  • (8-Hydroxy-1-oxo-2,3-dihydro-1H-cyclopenta[a]naphthalen-2-yl)-acetic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature 5: 1.) sodium ethoxide / 1.) benzene, 1 h. 2.) benzene, 24 h 6: 1.) sodium ethoxide / 1.) benzene, 2 h, 2.) DMF, 100 deg C, 20 h 7: 48percent HBr, glacial acetic acid / 120 h / Heating
  • 18
  • [ 103143-23-3 ]
  • [ 72907-98-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature 5: 1.) sodium ethoxide / 1.) benzene, 1 h. 2.) benzene, 24 h 6: 1.) sodium ethoxide / 1.) benzene, 2 h, 2.) DMF, 100 deg C, 20 h 7: 93 percent / NH3 / methanol / 336 h / Ambient temperature
  • 19
  • [ 103143-23-3 ]
  • [ 72907-99-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature 5: 1.) sodium ethoxide / 1.) benzene, 1 h. 2.) benzene, 24 h 6: 1.) sodium ethoxide / 1.) benzene, 2 h, 2.) DMF, 100 deg C, 20 h 7: 48percent HBr, glacial acetic acid / 120 h / Heating 8: H2SO4
  • 20
  • [ 103143-23-3 ]
  • [ 72907-97-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature 5: 1.) sodium ethoxide / 1.) benzene, 1 h. 2.) benzene, 24 h 6: 1.) sodium ethoxide / 1.) benzene, 2 h, 2.) DMF, 100 deg C, 20 h
  • 21
  • [ 103143-23-3 ]
  • [ 72907-96-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 1.) NaOEt / 1.) EtOH, overnight, 2.) DMF, 100 deg C, 16 h 2: aq. NaOH / 3 h / Heating 3: 0.75 h / 200 - 210 °C 4: 94 percent / HF / 90 h / Ambient temperature 5: 1.) sodium ethoxide / 1.) benzene, 1 h. 2.) benzene, 24 h
  • 22
  • [ 103143-23-3 ]
  • 9-pseudoaglycone of spinosyn D [ No CAS ]
  • C45H61NO7 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tetra-(n-butyl)ammonium iodide; potassium hydroxide In dichloromethane
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