[ CAS No. 39903-01-0 ] 2-Amino-5-bromo-3-pyridinol

Cat. No.: A153764

2D 3D

Structure of 39903-01-0 * Storage: Keep in dark place,Sealed in dry,Room Temperature

Purity	Size	Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
98%	250mg	$10.00	Inquiry	Inquiry
98%	1g	$12.00	Inquiry	Inquiry
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98%	10g	$29.00	Inquiry	Inquiry
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* Storage: Keep in dark place,Sealed in dry,Room Temperature

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Quality Control of [ 39903-01-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 39903-01-0 ]

Specification

Alternatived Products of [ 39903-01-0 ]

Product Details of [ 39903-01-0 ]

CAS No. :	39903-01-0	MDL No. :	MFCD09744143
Formula :	C₅H₅BrN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQADLKDQAXAIKW-UHFFFAOYSA-N
M.W :	189.01	Pubchem ID :	11694041
Synonyms :

Calculated chemistry of [ 39903-01-0 ] Expand+

Safety of [ 39903-01-0 ]

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 [ 39903-01-0 ]

* 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 [ 39903-01-0 ]

[ 39903-01-0 ] Synthesis Path-Downstream 1~21

1
[ 21594-52-5 ]
[ 39903-01-0 ]

Yield	Reaction Conditions	Operation in experiment
98%	With sodium hydroxide; water;Heating / reflux;	2: 6-Bromo-3H-oxazolo[4,5-b]pyridin-2-one (21.5 g, 100 mmol) was suspended in NaOH solution (2N, 250 mL, 500 mmol). The mixture was refluxed overnight and a clear solution was obtained. After cooling to room temperature, the reaction solution was neutralized to pH ~7. A lot of CO2 was released and also precipitate was observed. The product was filtered, washed with water, and dried under high vacuum to provide 2-amino-5-bromo-pyridin-3-ol as an off-white solid (17.8 g, 98percent yield).
98%		6-Bromo-3H-oxazolo[4,5-b]pyridin-2-one (21.5 g, 100 mmol) was suspended in NaOH solution (2N, 250 mL, 500 mmol). The mixture was refluxed overnight and a clear solution was obtained. After cooling to room temperature, the reaction solution was neutralized to pH ~7. A lot of C02 was released and also precipitate was observed. The product was filtered, washed with water, and dried under high vacuum to provide 2-amino-5-bromo-pyridin-3-ol as an off-white solid (17.8 g, 98percent yield).
80 - 93%		To a solution of 6-bromo-3H-oxazolo[4,5-.pound.]pyridin-2-one (28.0 g, 130 mmol) in MeOH (280 mL) was added a solution of NaOH (28.1 g, 703 mmol) in water (280 mL). The mixture was heated to reflux overnight. The organic solvent was removed in vacuo and the aqueous mixture was adjusted to peta 5-6 with 12 M HCl. The resulting precipitate was isolated by filtration, washed with Et2psi and dried under vacuum at 50 °C overnight to give the title compound (19.6 g, 80percent) as a gray solid: 1H NMR (500 MHz, DMSO-cfc) delta 10.1 (s, IH), 7.46 (d, J= 1.5 Hz, IH), 6.88 (s, IH), 5.70 (s, 2H); ESI MS m/z 190 (M + H)+.; To a suspension of 6-bromo-3H-oxazolo[4,5-]pyridin-2-one (20.0 g, 93.0 mmol) in methanol (200 mL) was added NaOH (20.0 g, 500 mmol) in H2O (200 mL) and the mixture was heated to reflux overnight. After cooling, methanol was removed in vacuo. The aqueous residue was acidified with 3N HCl to pH 5-6. The resulting precipitate was collected by filtration, and dried overnight under vacuum at 45 0C to give the title compound as a tan solid (16.4 g, 93percent): 1H NMR (300 MHz, DMSO-^) delta 10.03 (s, IH), 7.47 (d, J= 2.0 Hz, IH), 6.93 (d, J= 2.0 Hz, IH), 5.72 (s, 2H); ESI MS m/e 188 (M + H)+.

80%		[00104] As shown in step 4-iii of Scheme 20, Compound 1012 (34 g, 158.1 mmol) was diluted with 10percent NaOEta(aq) (500 mL), and the resulting mixture was stirred at 100 0C for 6 h. The reaction was cooled to 5 0C, and 6 N HCl was added until a precipitate formed (ca. pH 10). The solid was collected in a fritted funnel, washed with water (200 mL), and dried under vacuum to afford 2-amino-5-bromo-3-hydroxypyridine (Compound 1013, 24.0 g, 80percent yield) as a tan solid: ESMS (M+H) 189, 191; 1H NMR (DMSO-d6) delta 7.5 (s, IH), 6.9 (s, IH), 5.7 (br, 2H).
80%		As shown in step 4-iii of Scheme 20, Compound 1012 (34 g, 158.1 mmol) was diluted with 10percent NaOEta(aq) (500 mL), and the resulting mixture was stirred at 100 0C for 6 h. The reaction was cooled to 5 0C, and 6 N HCl was added until a precipitate formed (ca. pH 10). The solid was collected in a fritted funnel, washed with water (200 mL), and dried under vacuum to afford 2-amino-5-bromo-3-hydroxypyridine (Compound 1013, 24.0 g, 80percent yield) as a tan solid: ESMS (M+H) 189, 191; 1H NMR (DMSO-d6) delta 7.5 (s, IH), 6.9 (s, IH), 5.7 (br, 2H).
	With water; sodium hydroxide; for 4h;Reflux;	6-bromo[1 ,3]oxazolo[4,5-o]pyridin-2(3H)-one (I-52) (69 g, 0.3 mol) was added to 10percent aqueous sodium hydroxide (600 ml_) and the mixture was refluxed for 4 h. TLC (EtOAc/hexane= 1 :2) indicated the reaction was complete. The mixture was cooled to room temperature and acidified to pH~7 by dropwise addition of 10percent HCI (300 mL). The precipitate formed was filtered, washed with water (100 mL) and dried undervacuum to afford 2-amino-5-bromopyridin-3-ol (I-53) (58 g, 73percent) as a yellow solid, which was used without further purification.

Reference： [1]Patent: US2006/46991,2006,A1 .Location in patent: Page/Page column 33-34
[2]Patent: WO2006/21886,2006,A1 .Location in patent: Page/Page column 64; 65
[3]Heterocycles,2001,vol. 55,p. 1329 - 1345
[4]Heterocycles,1995,vol. 41,p. 2799 - 2810
[5]Tetrahedron Letters,2014,vol. 55,p. 1528 - 1531
[6]Patent: WO2007/67416,2007,A2 .Location in patent: Page/Page column 56; 57; 92; 95
[7]Patent: WO2010/96389,2010,A1 .Location in patent: Page/Page column 42-43; 44
[8]Patent: WO2010/135014,2010,A1 .Location in patent: Page/Page column 50-51
[9]Patent: WO2016/97918,2016,A1 .Location in patent: Page/Page column 66

2
[ 39903-01-0 ]
[ 65-85-0 ]
[ 174469-41-1 ]

Reference： [1]Heterocycles,1995,vol. 41,p. 2799 - 2810

Yield	Reaction Conditions	Operation in experiment
		L. 2-Amino-5-bromo-3-pyridinol 6-Bromooxazolo[4,5-b]pyridine-2(3H)-one (K. Rufenacht and H. Kristinsson, Helv. Chim. Acta 59 (5), 1953 [1976]) (4.3 g; 0.02 mole) sodium hydroxide (5 g; 0.125 mole) and water (50 ml) were stirred on the steam bath for 45 minutes. The solution was cooled to approximately 10° C. and carefully acidified with concentrated HCl (considerable foaming). The resulting solid was collected by filtration, washed with water and dried. The yield was 3.0 g (79 percent) of tan solid melting at 187° to 189° C. Recrystallization from aqueous ethanol afforded 2.0 g of tan crystals, melting point 195° to 197° C. Analysis calculated for C5 H5 BrN2 O: C, 37.77; H, 2.67; N, 14.82; Br, 42.27. Found: C, 37.76; H, 2.79; N, 14.87; Br, 41.94.

4
[ 1822-32-8 ]
[ 39903-01-0 ]
[ 364385-46-6 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

5
[ 619-65-8 ]
[ 39903-01-0 ]
[ 364385-30-8 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

6
[ 39903-01-0 ]
[ 130927-83-2 ]
[ 364385-38-6 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

7
[ 39903-01-0 ]
[ 339333-00-5 ]
[ 364385-39-7 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

8
[ 39903-01-0 ]
[ 51052-78-9 ]
[ 364385-45-5 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

9
[ 14002-80-3 ]
[ 39903-01-0 ]
[ 1003023-47-9 ]

Yield	Reaction Conditions	Operation in experiment
39%	With triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; at 0 - 120℃; for 0.333333h;Microwave irradiation;	To a suspension of <strong>[39903-01-0]2-amino-5-bromopyridin-3-ol</strong> (1.42 g, 7.51 mmol) in THF (40 mL) was added methyl 2,2-dimethyl-3-hydroxypropionate (1.2 mL, 9.0 mmol) and triphenyl phosphine (2.36 g, 9.00 mmol). The mixture was cooled to 0 0C, then treated with diethyl diazodicarboxylate (1.70 g, 9.75 mmol). The mixture was heated in microwave at 120 0C for 20 min. The solvent was concentrated, and the residue was purified by chromatography (silica gel, hexanes/EtOAc, 75:25 to 60:40) to give the title compound (0.88 g, 39percent) as a white solid: 1H NMR (300 MHz, CDCl3) delta 7.73 (d, J= 2.1 Hz, IH), 7.02 (d, J= 2.1 Hz, IH), 4.65 (br s, 2H), 3.96 (s, 2H), 3.71 (s, 3H), 1.34 (s, 6H); ESI MS m/e 303 (M + H)+. b) 3-Bromo-7,7-dimethyl-6,7-dihydro-9H-5-oxa-l,9-diaza-benzocyclohepten-8- one

Reference： [1]Patent: WO2008/9122,2008,A1 .Location in patent: Page/Page column 69

10
[ 60832-72-6 ]
[ 39903-01-0 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345
[2]Heterocycles,1995,vol. 41,p. 2799 - 2810
[3]Tetrahedron Letters,2014,vol. 55,p. 1528 - 1531
[4]Patent: WO2016/97918,2016,A1

11
[ 39903-01-0 ]
[ 364385-32-0 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

12
[ 39903-01-0 ]
[ 364385-31-9 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

13
[ 39903-01-0 ]
[ 364385-34-2 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

14
[ 39903-01-0 ]
[ 364385-47-7 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

15
[ 39903-01-0 ]
methyl 3-{2-[2-(4-piperidinyl)ethyl]oxazolo[4,5-b]pyridin-6-yl}propanoate [ No CAS ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345
[2]Heterocycles,2001,vol. 55,p. 1329 - 1345

16
[ 39903-01-0 ]
[ 364385-48-8 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

17
[ 39903-01-0 ]
methyl 3-(6-amino-5-[3-(4-piperidinyl)propanoyl]oxy}-3-pyridyl)propanoate [ No CAS ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

18
[ 39903-01-0 ]
methyl (E)-3-{2-[(1-benzyl-4-piperidinyl)methyl]oxazolo[4,5-b]pyridin-6-yl}-2-propenoate [ No CAS ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

19
[ 39903-01-0 ]
[ 364385-56-8 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

20
[ 39903-01-0 ]
[ 364385-49-9 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

21
[ 39903-01-0 ]
[ 364385-42-2 ]

Reference： [1]Heterocycles,2001,vol. 55,p. 1329 - 1345

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Isomers

Technical Information

• Alkyl Halide Occurrence • Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Jones Oxidation • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • Mannich Reaction • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Petasis Reaction • Preparation of Alcohols • Preparation of Amines • Reactions of Alcohols • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Dihalides • Reactions with Organometallic Reagents • Ritter Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Vilsmeier Reagent • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Swern Oxidation • Ugi Reaction

Historical Records

Pharmaceutical Intermediates of
[ 39903-01-0 ]

Crizotinib Related Intermediates

[ 877397-70-1 ]

(R)-3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-2-nitropyridine

[ 877399-51-4 ]

(R)-tert-Butyl 4-(4-(6-amino-5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate

[ 1207175-73-2 ]

tert-Butyl (5-bromo-3-hydroxypyridin-2-yl)carbamate

[ 756520-66-8 ]

1-(2,6-Dichloro-3-fluorophenyl)ethanol

[ 877399-00-3 ]

(R)-5-Bromo-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-2-amine

Related Functional Groups of
[ 39903-01-0 ]

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[ 39903-01-0 ]

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Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.36
TPSA :	59.14 Å²

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) :	-6.86 cm/s

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	0.91
Consensus Log Po/w :	0.9

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

Log S (ESOL) :	-2.03
Solubility :	1.75 mg/ml ; 0.00924 mol/l
Class :	Soluble
Log S (Ali) :	-1.66
Solubility :	4.09 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	2.15 mg/ml ; 0.0114 mol/l
Class :	Soluble

[ CAS No. 39903-01-0 ] 2-Amino-5-bromo-3-pyridinol

Quality Control of [ 39903-01-0 ]

Related Doc. of [ 39903-01-0 ]

Product Details of [ 39903-01-0 ]

Calculated chemistry of [ 39903-01-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 39903-01-0 ]

Application In Synthesis of [ 39903-01-0 ]

[ 39903-01-0 ] Synthesis Path-Downstream 1~21

Technical Information