[ CAS No. 6515-58-8 ] {[proInfo.proName]}

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Quality Control of [ 6515-58-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6515-58-8 ]

SDS Specification

Alternatived Products of [ 6515-58-8 ]

Product Citations

Design, synthesis and evaluation of amino-3, 5-dicyanopyryridines and thieno [2, 3-b] pyridines as ligands of adenosine receptors

Nkomba, Gaofenngwe ; Terre'Blanche, Gisella ; van Rensburg, Helena Dorathea Janse , et al. Research Square,2022. DOI: 10.21203/rs.3.rs-1500396/v1 PubMed ID: 35634433

Abstract: Due to the implication of adenosine in seizure suppression, adenosine-based therapies such as adenosine receptor (AR) agonists have been investigated. This study aimed at investigating thieno[2,3 b]pyridine derivatives as non-nucleoside A1 agonists that could be used in pharmaco-resistant epilepsy (PRE). Compound 7c (thieno[2,3-b]pyridine derivative), displayed good binding a nity to the rA1 AR (Ki = 61.9 nM). This could be a breakthrough for further investigation of this heterocyclic scaffold as potential ligand. In silico evaluation of this compound raised bioavailability concerns but performed well on drug likeness tests. The effect of intramolecular cyclisation that occurs during synthesis of thieno[2,3 b]pyridines from the lead compounds, amino-3,5-dicyanopyridine derivatives ( 6a-s) in relation to AR binding was also evaluated. A signi cant loss of activity against rA1/rA2A ARs with cyclisation was revealed. Amino-3,5-dicyanopyridines exhibited greater a nity towards rA1 ARs (Ki

Keywords: Amino-3,5-dicyanopyryridines ; Thieno[2,3-b]pyridines ; Intramolecular cyclisation ; Adenosine A1/A2A receptors ; Epilepsy

Purchased from AmBeed: 123-08-0 ; 68470-59-7 ; 6515-58-8

Product Details of [ 6515-58-8 ]

CAS No. :	6515-58-8	MDL No. :	MFCD00045839
Formula :	C₈H₇BrO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	215.04	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 6515-58-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.24
TPSA :	37.3 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.3 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.472 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.198 mg/ml ; 0.000923 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Safety of [ 6515-58-8 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 6515-58-8 ]

* 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 [ 6515-58-8 ]

[ 6515-58-8 ] Synthesis Path-Downstream 1~2

1
[ 6515-58-8 ]
[ 170853-04-0 ]

Reference： [1]Patent: WO2011/21209,2011,A1
[2]Patent: US2012/101099,2012,A1

2
[ 6515-58-8 ]
[ 59702-07-7 ]
[ 571187-05-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In ethanol; at 20℃; for 17h;	A mixture of 3-bromomethylbenzoic acid (4.30 g, 20 mmol), <strong>[59702-07-7]1-<strong>[59702-07-7]methylpiperazin-2-one</strong></strong> (2.3 g, 20 mmol),38 and powdered potassiumcarbonate (2.76 g, 20 mmol) in ethanol (50 mL) was stirredfor 17 h at room temperature. The solvent was evaporated off underreduced pressure to give a residue which was treated with HCl(10 mL of 2 M) and extracted with EtOAc. The combined extractswere washed with water, dried and the solvent was evaporatedoff under reduced pressure to give 8, which was recrystallised fromEtOAc/hexane to give a cream crystalline solid, mp 161?166 C; 1HNMR (DMSO-d6) d 2.63 (t, J = 5.5 Hz, 2H), 2.80 (s, 3H), 2.96 (s, 2H),3.26 (t, J = 5.5, 2H), 3.61 (s, 2H), 7.46 (d, J = 8.0 Hz, 2H), 7.90 (d,J = 8.0 Hz, 2H), 12.9 (br s, 1H).

Reference： [1]Bioorganic and Medicinal Chemistry,2013,vol. 21,p. 3231 - 3239

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Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Dihalides ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

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[ 6515-58-8 ]

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P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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[ CAS No. 6515-58-8 ] {[proInfo.proName]}

Quality Control of [ 6515-58-8 ]

Related Doc. of [ 6515-58-8 ]

Product Citations

Product Details of [ 6515-58-8 ]

Calculated chemistry of [ 6515-58-8 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 6515-58-8 ]

Application In Synthesis of [ 6515-58-8 ]

[ 6515-58-8 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 6515-58-8 ]

Aryls

Bromides

Benzyl bromides

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 6515-58-8 ]