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Chemistry
Organic Building Blocks
Aryls
cyanobenzoate
Ethyl 3-bromo-4-cyanobenzoate
Chemistry
Organic Building Blocks
Aryls
Bromides Fluorinated Building Blocks Esters Nitriles Benzene Compounds
cyanobenzoate
fluorobenzene bromobenzene benzonitrile p-tolyl benzoyl benzyloxymethyl benzyl

[ CAS No. 362527-61-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 362527-61-5
Chemical Structure| 362527-61-5
Chemical Structure| 362527-61-5
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Quality Control of [ 362527-61-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 362527-61-5 ]
Product Citations

Product Details of [ 362527-61-5 ]

CAS No. :362527-61-5 MDL No. :MFCD13184275
Formula : C10H8BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SVBBQSMUEOIQDZ-UHFFFAOYSA-N
M.W : 254.08 Pubchem ID :18374323
Synonyms :

Calculated chemistry of [ 362527-61-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.94
TPSA : 50.09 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.184 mg/ml ; 0.000723 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.143 mg/ml ; 0.000563 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0384 mg/ml ; 0.000151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.02

Safety of [ 362527-61-5 ]

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

Application In Synthesis of [ 362527-61-5 ]

* 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.

  • Upstream synthesis route of [ 362527-61-5 ]
  • Downstream synthetic route of [ 362527-61-5 ]

[ 362527-61-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7149-03-3 ]
  • [ 362527-61-5 ]
YieldReaction ConditionsOperation in experiment
76%
Stage #1: With tert.-butylnitrite; boron trifluoride diethyl etherate In dichloromethane at -10 - 20℃; for 4 h;
Stage #2: With sodium cyanide; copper(I) cyanide In toluene at 0 - 60℃; for 1.5 h; 		EXAMPLE 2; Preparation of 3-Bromo-4-cyanobenzoic acid; A solution of ethyl 4-amino-3-bromobenzoate (23.5 g, 96.3 mmol) in methylene chloride at -10° C. is treated dropwise with tert-butyl nitrite (14.0 mL, 118.4 mmol), followed by boron trifluoride diethyl etherate (18.4 mL, 146.5 mmol). The reaction mixture is allowed to come to room temperature, stirred for 4 h, diluted with ethyl ether and filtered. The filtercake is dried, dispersed in toluene, cooled to 0° C., treated with a solution of copper (I) cyanide (11.5 g, 129.2 mmol) and sodium cyanide (15.8 g, 323.1 mmol) in water, stirred at 0° C. for 30 min., warmed to 60° C., stirred for 1 h, cooled to room temperature and diluted with EtOAc and water. The organic phase is separated, dried over MgSO4 and concentrated in vacuo. The resultant residue is crystallized from ethyl ether/hexanes to give the ethyl ester of the title compound as an off-white solid, 18.6 g (76percent yield). A solution of this ester (8.5 g, 33.6 mmol) in THF is treated with a solution of NaOH (30 mL, 2.5 N) and ethanol, stirred for 20 h, acidified with 2N HCl and extracted with ethyl ether. The ether extracts are combined, dried over MgSO4 and concentrated in vacuo. The resultant residue is crystallized from ethyl ether/hexanes to afford the title compound as a beige solid, 6.81 g (90percent yield), identified by HNMR and mass spectral analyses. MS m/e 223 (M-H)+; 1H NMR (400 MHz, DMSO-d6) δ 8.05 (dd, J=9.76, 1.37 Hz 1 H), 8.09 (d, J=8.08 Hz, 1H), 8.29 (d, J=1.37 Hz, 1H).
Reference： [1] Patent: US2005/282825, 2005, A1, . Location in patent: Page/Page column 8
  • 2
  • [ 7149-03-3 ]
  • [ 544-92-3 ]
  • [ 362527-61-5 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 1, p. 153 - 158
  • 3
  • [ 94-09-7 ]
  • [ 362527-61-5 ]
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 1, p. 153 - 158

Tags: 362527-61-5 synthesis path| 362527-61-5 SDS| 362527-61-5 COA| 362527-61-5 purity| 362527-61-5 application| 362527-61-5 NMR| 362527-61-5 COA| 362527-61-5 structure

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benzyl
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Benzene Compounds
benzyloxymethyl
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Organic Building Blocks
Benzene Compounds
bromobenzene
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Bromides
bromobenzene
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Esters
cyanobenzoate
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Fluorinated Building Blocks
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Nitriles
benzonitrile
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Technical Information

• Acid-Catalyzed α -Halogenation of Ketones • Acyl Group Substitution • Add Hydrogen Cyanide to Aldehydes and Ketones to Produce Alcohols • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols Convert Acyl Chlorides into Esters • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alcoholysis of Anhydrides • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • Amine Synthesis from Nitriles • Amine Synthesis from Nitriles • Amines Convert Esters into Amides • An Alkane are Prepared from an Haloalkane • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blaise Reaction • Blanc Chloromethylation • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Claisen Condensations Produce β-Dicarbonyl Compounds • Claisen Condensations Produce β-Dicarbonyl Compounds • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Complex Metal Hydride Reductions • Conversion of Amino with Nitro • Convert Esters into Aldehydes Using a Milder Reducing Agent • Convert Haloalkanes into Alcohols by SN2 • Cyanohydrins can be Convert to Carbonyl Compounds under Basic Conditions • Decarboxylation of 3-Ketoacids Yields Ketones • Deprotection of Cbz-Amino Acids • Deprotonation of Methylbenzene • DIBAL Attack Nitriles to Give Ketones • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Ester Cleavage • Ester Hydrolysis • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • Hantzsch Pyridine Synthesis • Hiyama Cross-Coupling Reaction • Hydride Reductions • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Ketone Synthesis from Nitriles • Ketones Undergo Mixed Claisen Reactions to Form β-Dicarbonyl Compounds • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nitriles Hydrolyze to Carboxylic Acids • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reactions with Organometallic Reagents • Reduction of an Ester to an Alcohol • Reduction of an Ester to an Aldehyde • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ritter Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Cycloaddition of Dienes to Alkenes Gives Cyclohexenes • The Nitro Group Conver to the Amino Function • Thorpe-Ziegler Reaction • Transesterification • Vilsmeier-Haack Reaction • Williamson Ether Syntheses
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; ;