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[ CAS No. 29124-57-0 ] {[proInfo.proName]}

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Chemical Structure| 29124-57-0
Chemical Structure| 29124-57-0
Structure of 29124-57-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29124-57-0 ]

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Product Citations

Product Details of [ 29124-57-0 ]

CAS No. :29124-57-0 MDL No. :MFCD10696879
Formula : C7H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :VBYZWJMZASVGNB-UHFFFAOYSA-N
M.W : 200.03 Pubchem ID :23510475
Synonyms :

Calculated chemistry of [ 29124-57-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.93
TPSA : 43.09 ?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) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.177 mg/ml ; 0.000887 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.166 mg/ml ; 0.000829 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.286 mg/ml ; 0.00143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 29124-57-0 ]

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

Application In Synthesis of [ 29124-57-0 ]

* 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 [ 29124-57-0 ]

[ 29124-57-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 67-56-1 ]
  • [ 1001-26-9 ]
  • [ 29124-57-0 ]
  • [ 1220418-77-8 ]
YieldReaction ConditionsOperation in experiment
51% With hydrogenchloride; In water; at 100℃; for 4h; Method of synthesising quinoline D.57Ethoxyacrylate ED.13 (6.4 mL, 44.3 mmol) is placed in MeOH (120 mL), combined with HCI (88 mL, 2M in H20) and heated to 100°C. Benzaldehyde ED.12 (4.00 g, 20.1 mmol) is placed in MeOH (120 mL), slowly added dropwise to the reaction mixture and the reaction mixture is heated to 100°C for 4 h. Then it is made basic with NaHC03, the solvent is eliminated, the residue is purified by chromatography (90:10 to 40:60 in 15 min hexane/EtOAc) and quinoline D.57 (4.08 g, 51 percent; HPLC-MS: MS(M+H)+ = 266/268; tRet = 1 .50 min; method LCMSBAS1 ) is obtained.
  • 2
  • [ 1001-26-9 ]
  • [ 29124-57-0 ]
  • [ 1220418-77-8 ]
YieldReaction ConditionsOperation in experiment
51% With hydrogenchloride; In methanol; water; at 100℃; for 4h; Method of Synthesising Quinoline D.57Ethoxyacrylate ED.13 (6.4 mL, 44.3 mmol) is placed in MeOH (120 mL), combined with HCl (88 mL, 2M in H2O) and heated to 100° C. Benzaldehyde ED.12 (4.00 g, 20.1 mmol) is placed in MeOH (120 mL), slowly added dropwise to the reaction mixture and the reaction mixture is heated to 100° C. for 4 h. Then it is made basic with NaHCO3, the solvent is eliminated, the residue is purified by chromatography (90:10 to 40:60 in 15 min hexane/EtOAc) and quinoline D.57 (4.08 g, 51percent; HPLC-MS: MS (M+H)+=266/268; tRet=1.50 min; method LCMSBAS1) is obtained.
  • 3
  • [ 29124-57-0 ]
  • [ 536-74-3 ]
  • [ 3894-25-5 ]
  • 4
  • [ 29124-57-0 ]
  • [ 1538604-68-0 ]
  • 5
  • [ 29124-57-0 ]
  • [ 98-86-2 ]
  • [ 3894-25-5 ]
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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