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Chemistry
Organic Building Blocks
Aryls
1-(bromomethyl)-2-chlorobenzene
1-(Bromomethyl)-2,4-dichlorobenzene
Chemistry
Organic Building Blocks
Aryls
Bromides Chlorides Benzyl bromides Benzene Compounds
1-(bromomethyl)-2-chlorobenzene
bromomethyl

[ CAS No. 20443-99-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 20443-99-6
Chemical Structure| 20443-99-6
Structure of 20443-99-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20443-99-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 20443-99-6 ]

SDS Specification
Alternatived Products of [ 20443-99-6 ]
Product Citations

Product Citations

Henderson, Ian M. ; Zeng, Fanxun ; Bhuiyan, Nazmul H. , et al. DOI: PubMed ID:

Abstract: Interest in development of potent, selective inhibitors of the phosphatase from the receptor type protein tyrosine phosphatase PTPRD as antiaddiction agents is supported by human genetics, mouse models and studies of our lead compound PTPRD phosphatase inhibitor, 7-butoxy illudalic acid analog 1 (7-BIA). We now report structure-activity relationships for almost 70 7-BIA-related compounds and results that nominate a 7- cyclopentyl methoxy analog as a candidate for further development. While efforts to design 7-BIA analogs with substitutions for other parts failed to yield potent inhibitors of PTPRDs phosphatase, ten 7-position substituted analogs displayed greater potency at PTPRD than 7-BIA. Several were more selective for PTPRD vs the receptor type protein tyrosine phosphatases S, F and J or the nonreceptor type protein tyrosine phosphatase N1 (PTPRS, PTPRF, PTPRJ or PTPN1/PTP1B), phosphatases at which 7-BIA displays activity. In silico studies aided design of novel analogs. A 7-position cyclopentyl methoxy substituted 7-BIA analog termed NHB1109 displayed 600-700 nM potencies in inhibiting PTPRD and PTPRS, improved selectivity vs PTPRS, PTPRF, PTPRJ or PTPN1/PTP1B phosphatases, no substantial potency at other protein tyrosine phosphatases screened, no significant potency at any of the targets of clin.-useful drugs identified in EUROFINS screens and significant oral bioavailability. Oral doses up to 200 mg/kg were well tolerated by mice, though higher doses resulted in reduced weight and apparent ileus without clear organ histopathol. NHB1109 provides a good candidate to advance to in vivo studies in addiction paradigms and toward human use to reduce reward from addictive substances.

Keywords: Receptor type protein tyrosine phosphatase ; Cell adhesion molecule ; Addiction ; Drug reward ; Opiates ; Stimulants

Purchased from AmBeed: ; ; 103-63-9 ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

Product Details of [ 20443-99-6 ]

CAS No. :20443-99-6 MDL No. :MFCD03208523
Formula : C7H5BrCl2 Boiling Point : -
Linear Structure Formula :- InChI Key :RGLQSFFFIREZFV-UHFFFAOYSA-N
M.W : 239.92 Pubchem ID :10988373
Synonyms :

Calculated chemistry of [ 20443-99-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.3
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 4.25
Log Po/w (SILICOS-IT) : 4.11
Consensus Log Po/w : 3.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0145 mg/ml ; 0.0000604 mol/l
Class : Moderately soluble
Log S (Ali) : -3.69
Solubility : 0.0488 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00307 mg/ml ; 0.0000128 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.73

Safety of [ 20443-99-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3261
Hazard Statements:H314-H290 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 20443-99-6 ]

* 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 [ 20443-99-6 ]

[ 20443-99-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 150008-24-5 ]
  • [ 20443-99-6 ]
  • [ 1229313-18-1 ]
Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 2942 - 2945
  • 2
  • [ 89942-77-8 ]
  • [ 20443-99-6 ]
  • C15H11Cl2NO5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: Compound 1 (10 mmol), anhydrous potassium carbonate (20 mmol, K2CO3) and DMF (20 mL) were added to a 100 mL-dry eggplant flask and stirred at room temperature for 30 min prior to addition of p-bromobenzyl bromide (12 mmol). The resulting mixture was maintained at 80 C for 3-8 h, and the reaction course was monitored using TLC. Upon the reaction completion, the mixture was cooled to room temperature before the addition of 100mL of water, and the system was extracted with ethyl acetate (30 mL 3). The organic phase was dried over anhydrous Na2SO4 and concentrated using rotary evaporator. The crude product 2 was used in the next step without further purification.
Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 166,p. 22 - 31

Tags: 20443-99-6 synthesis path| 20443-99-6 SDS| 20443-99-6 COA| 20443-99-6 purity| 20443-99-6 application| 20443-99-6 NMR| 20443-99-6 COA| 20443-99-6 structure

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Isomers
Categories
Chemistry
Organic Building Blocks
Benzyl bromides
1-(bromomethyl)-2-chlorobenzene
Chemistry
Organic Building Blocks
Bromides
bromomethyl
Chemistry
Organic Building Blocks
Chlorides
1-(bromomethyl)-2-chlorobenzene
Chemistry
Organic Building Blocks
Aryls
Chemistry
Organic Building Blocks
Benzene Compounds

Technical Information

• Alkyl Halide Occurrence • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Preparation of Alkylbenzene • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Vilsmeier-Haack Reaction
Historical Records

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[ 20443-99-6 ]

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