[ CAS No. 5407-86-3 ]

Name: 5407-86-3|3,5-Dibromo-4,6-dimethylpyridin-2-amine|95+%
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SKU: A506797
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Quality Control of [ 5407-86-3 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 5407-86-3 ]

CAS No. :	5407-86-3	MDL No. :	MFCD00975063
Formula :	C₇H₈Br₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	279.96 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 5407-86-3 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.97
TPSA :	38.91 Å²

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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0628 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.213 mg/ml ; 0.000762 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0202 mg/ml ; 0.0000721 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.86

Safety of [ 5407-86-3 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5407-86-3 ]

* 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 [ 5407-86-3 ]

[ 5407-86-3 ] Synthesis Path-Downstream 1~18

1
[ 5407-86-3 ]
3,5-dibromo-4,6-dimethyl-pyridin-2-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; water; sodium nitrite

Reference： [1]Mariella; Belcher [Journal of the American Chemical Society, 1952, vol. 74, p. 1916,1918]

2
[ 5407-87-4 ]
[ 5407-86-3 ]

Yield	Reaction Conditions	Operation in experiment
75%	Stage #1: 2-Amino-4,6-dimethylpyridine With bromine; acetic acid at 20℃; for 1.25h; Inert atmosphere; Stage #2: With sodium hydroxide Inert atmosphere; Cooling with ice;
56.92%	With bromine; acetic acid
38%	With bromine In acetic acid at 20℃; for 3h;

	With tetrachloromethane; N-Bromosuccinimide; dibenzoyl peroxide Irradiation;
	With water; bromine; acetic acid

Reference： [1]Location in patent: experimental part Zhang, Feng; Zaidi, Saheem; Haney, Kendra M.; Kellogg, Glen E.; Zhang, Yan [Journal of Organic Chemistry, 2011, vol. 76, # 19, p. 7945 - 7952]
[2]Du, Yongle; Valenciano, Ana Lisa; Dai, Yumin; Zheng, Yi; Zhang, Feng; Zhang, Yan; Clement, Jason; Goetz, Michael; Kingston, David G. I.; Cassera, Maria B. [Journal of Natural Products, 2020, vol. 83, # 3, p. 569 - 577]
[3]Collin; Robert; Robert; Le Baut; Bobin-Dubigeon; Grimaud; Lang; Petit [Pharmacy and Pharmacology Communications, 1999, vol. 5, # 3, p. 233 - 238]
[4]Mariella; Belcher [Journal of the American Chemical Society, 1952, vol. 74, p. 1916,1918]
[5]Mariella; Belcher [Journal of the American Chemical Society, 1952, vol. 74, p. 1916,1918]

3
[ 5407-86-3 ]
[ 17157-48-1 ]
[ 178488-35-2 ]

Yield	Reaction Conditions	Operation in experiment
55%	In ethanol Heating;

Reference： [1]Gueiffier, Alain; Lhassani, Mohammed; Elhakmaoui, Ahmed; Snoeck, Robert; Andrei, Graciela; Chavignon, Olivier; Teulade, Jean-Claude; Kerbal, Abdelali; Essassi, El Mokhtar; Debouzy, Jean-Claude; Witvrouw, Myriam; Blache, Yves; Balzarini, Jan; De Clercq, Erik; Chapat, Jean-Pierre [Journal of Medicinal Chemistry, 1996, vol. 39, # 14, p. 2856 - 2859]

4
[ 85-44-9 ]
[ 5407-86-3 ]
2-(3,5-dibromo-4,6-dimethyl-pyridin-2-yl)-isoindole-1,3-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	In acetic acid for 24h; Heating;

Reference： [1]Collin, Xavier; Robert, Jean-Michel; Wielgosz, Gaetane; Le Baut, Guillaume; Bobin-Dubigeon, Christine; Grimaud, Nicole; Petit, Jean-Yves [European Journal of Medicinal Chemistry, 2001, vol. 36, # 7-8, p. 639 - 649]

5
[ 5407-86-3 ]
[ 602-94-8 ]
N-(3,5-dibromo-4,6-dimethylpyridin-2-yl)pentafluorobenzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49%	With O-phenyl phosphorodichloridate; triethylamine In 1,2-dichloro-ethane at 20℃; for 24h;

Reference： [1]Collin; Robert; Robert; Le Baut; Bobin-Dubigeon; Grimaud; Lang; Petit [Pharmacy and Pharmacology Communications, 1999, vol. 5, # 3, p. 233 - 238]

6
[ 5407-86-3 ]
[ 1026274-09-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 55 percent / ethanol / Heating 2: 35 percent / AcOH, AcONa / 2 h / 90 °C 3: SOCl₂ / Heating

7
[ 5407-86-3 ]
[ 178488-42-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 55 percent / ethanol / Heating 2: 35 percent / AcOH, AcONa / 2 h / 90 °C

8
[ 5407-86-3 ]
2-(6,8-Dibromo-5,7-dimethyl-imidazo[1,2-a]pyridin-3-ylmethylsulfanyl)-ethanol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 55 percent / ethanol / Heating 2: 35 percent / AcOH, AcONa / 2 h / 90 °C 3: SOCl₂ / Heating 4: pyridine / acetonitrile / Heating

9
[ 5407-86-3 ]
3-Benzylsulfanylmethyl-6,8-dibromo-5,7-dimethyl-imidazo[1,2-a]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: 55 percent / ethanol / Heating 2: 35 percent / AcOH, AcONa / 2 h / 90 °C 3: SOCl₂ / Heating 4: pyridine / acetonitrile / Heating

10
[ 5407-86-3 ]
2-(3-(4-methoxybenzyloxy)propyl)-4,6-dimethyl-3,5-di((Z)-dec-1-enyl)pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 6 h / Inert atmosphere; Reflux