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[ CAS No. 83023-56-7 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 83023-56-7
Chemical Structure| 83023-56-7
Chemical Structure| 83023-56-7
Structure of 83023-56-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 83023-56-7 ]

CAS No. :83023-56-7 MDL No. :MFCD08063182
Formula : C9H11BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :APOQHGHGEPQGOO-SECBINFHSA-N
M.W :227.10 Pubchem ID :7047959
Synonyms :

Calculated chemistry of [ 83023-56-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.93
TPSA : 24.92 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) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.83 mg/ml ; 0.00806 mol/l
Class : Soluble
Log S (Ali) : -0.97
Solubility : 24.5 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0349 mg/ml ; 0.000153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 83023-56-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501 UN#:2735
Hazard Statements:H302-H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 83023-56-7 ]

* 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 [ 83023-56-7 ]

[ 83023-56-7 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 83023-56-7 ]
  • [ 7076-23-5 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In ethanol for 1h; Yield given;
With hydrogen; triethylamine In ethanol
  • 2
  • [ 71719-06-7 ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 320 mg / Et3N / diethyl ether / 1.67 h / 0 - 20 °C 2: 60 percent / aq. HCl / 60 h / 110 °C
  • 3
  • [ 83023-56-7 ]
  • [ 263888-18-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogen; triethylamine In dichloromethane
  • 4
  • [ 263888-13-7 ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
60% With hydrogenchloride at 110℃; for 60h;
  • 5
  • [ 83023-56-7 ]
  • [3H]-(R)-N'-nitrosonornicotine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: (3)H2; Et3N / 10 percent Pd/C / CH2Cl2 2: NaNO2 / pH 4
  • 6
  • [ 83023-56-7 ]
  • (2R)-2-(3-pyridinyl)-1-pyrrolidinebutanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N; H2 / Pd/C / ethanol / 760.05 Torr 2: 62 percent / DIEA / acetonitrile / 20 °C 3: 59 percent / H2 / Pd/C / methanol / 0.33 h
  • 7
  • [ 83023-56-7 ]
  • 4-(4-pyridin-3-yl-butylamino)-butyric acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: Et3N; H2 / Pd/C / ethanol / 760.05 Torr 2: 62 percent / DIEA / acetonitrile / 20 °C 3: H2 / Pd/C / methanol / 0.33 h
  • 8
  • [ 83023-56-7 ]
  • [ 350820-87-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Et3N; H2 / Pd/C / ethanol / 760.05 Torr 2: 62 percent / DIEA / acetonitrile / 20 °C
  • 9
  • [ 83023-56-7 ]
  • (R)-3,3,3-Trifluoro-2-methoxy-2-phenyl-1-((R)-2-pyridin-3-yl-pyrrolidin-1-yl)-propan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Et3N; H2 / Pd/C / ethanol / 760.05 Torr 2: Et3N / CH2Cl2
  • 10
  • [ 20986-40-7 ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 2: 79 percent / NaBH4 / methanol; acetic acid / -40 - -20 °C
  • 11
  • [ 64319-85-3 ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 79 percent / NaBH4 / methanol; acetic acid / -40 - -20 °C
  • 12
  • (E)-N-((5-bromopyridin-3-yl)methylene)-2-methylpropane-2-sulfinamide [ No CAS ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: magnesium; iodine / tetrahydrofuran / 1.25 h / Reflux 1.2: -78 - 20 °C 2.1: hydrogenchloride / methanol / 20 °C 3.1: triethylamine / dichloromethane / 0 - 20 °C 4.1: iodine; <Bis(m-Chlorbenzoyloxy)iod>benzol / dichloromethane / 20 °C 5.1: sulfuric acid / 4 h / Heating 6.1: sodium tetrahydroborate; ethanol / 2 h / 0 °C
  • 13
  • N-(1-(5-bromopyridin-3-yl)-4-methoxybutyl)-2-methylpropane-2-sulfinamide [ No CAS ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: hydrogenchloride / methanol / 20 °C 2: triethylamine / dichloromethane / 0 - 20 °C 3: iodine; <Bis(m-Chlorbenzoyloxy)iod>benzol / dichloromethane / 20 °C 4: sulfuric acid / 4 h / Heating 5: sodium tetrahydroborate; ethanol / 2 h / 0 °C
  • 14
  • N-(1-(5-bromopyridin-3-yl)-4-methoxybutyl)-4-methylbenzenesulfonamide [ No CAS ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: iodine; <Bis(m-Chlorbenzoyloxy)iod>benzol / dichloromethane / 20 °C 2: sulfuric acid / 4 h / Heating 3: sodium tetrahydroborate; ethanol / 2 h / 0 °C
  • 15
  • 3-bromo-5-((2R)-5-methoxy-1-tosylpyrrolidin-2-yl)pyridine [ No CAS ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfuric acid / 4 h / Heating 2: sodium tetrahydroborate; ethanol / 2 h / 0 °C
  • 16
  • [ 50-00-0 ]
  • [ 83023-56-7 ]
  • [ 188399-94-2 ]
YieldReaction ConditionsOperation in experiment
92% With formic acid In water at 80℃; for 18h;
  • 17
  • C10H15BrN2O [ No CAS ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: triethylamine / dichloromethane / 0 - 20 °C 2: iodine; <Bis(m-Chlorbenzoyloxy)iod>benzol / dichloromethane / 20 °C 3: sulfuric acid / 4 h / Heating 4: sodium tetrahydroborate; ethanol / 2 h / 0 °C
  • 18
  • C9H9BrN2 [ No CAS ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
66 mg With sodium tetrahydroborate; ethanol at 0℃; for 2h;
  • 19
  • [ 113118-81-3 ]
  • [ 83023-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: titanium(IV) isopropylate / 1,2-dichloro-ethane / 18 h / 80 °C / Inert atmosphere; Schlenk technique 2.1: magnesium; iodine / tetrahydrofuran / 1.25 h / Reflux 2.2: -78 - 20 °C 3.1: hydrogenchloride / methanol / 20 °C 4.1: triethylamine / dichloromethane / 0 - 20 °C 5.1: iodine; <Bis(m-Chlorbenzoyloxy)iod>benzol / dichloromethane / 20 °C 6.1: sulfuric acid / 4 h / Heating 7.1: sodium tetrahydroborate; ethanol / 2 h / 0 °C
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