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[ CAS No. 886372-63-0 ]

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Chemical Structure| 886372-63-0

Chemical Structure| 886372-63-0

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Quality Control of [ 886372-63-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 886372-63-0 ]

SDS Specification

Alternatived Products of [ 886372-63-0 ]

Product Details of [ 886372-63-0 ]

CAS No. :	886372-63-0	MDL No. :	MFCD07374960
Formula :	C₆H₇FN₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVMLVBYTEYUXOJ-UHFFFAOYSA-N
M.W :	142.13 g/mol	Pubchem ID :	45480351
Synonyms :

Calculated chemistry of [ 886372-63-0 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.09
TPSA :	48.14 Å²

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) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	4.88 mg/ml ; 0.0343 mol/l
Class :	Very soluble
Log S (Ali) :	-1.16
Solubility :	9.74 mg/ml ; 0.0685 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.28 mg/ml ; 0.00897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Safety of [ 886372-63-0 ]

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 [ 886372-63-0 ]

* 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.

Upstream synthesis route of [ 886372-63-0 ]
Downstream synthetic route of [ 886372-63-0 ]

[ 886372-63-0 ] Synthesis Path-Upstream 1~5

1
[ 953780-42-2 ]
[ 886372-63-0 ]

Reference： [1] Patent: US2014/309225, 2014, A1,
[2] Patent: WO2016/51193, 2016, A1,

2
[ 82671-06-5 ]
[ 886372-63-0 ]

Reference： [1] Patent: WO2016/51193, 2016, A1,

3
[ 189281-66-1 ]
[ 886372-63-0 ]

Reference： [1] Patent: WO2016/51193, 2016, A1,

4
[ 959616-64-9 ]
[ 886372-63-0 ]

Reference： [1] Patent: WO2016/51193, 2016, A1,

5
[ 953780-40-0 ]
[ 886372-63-0 ]

Reference： [1] Patent: WO2016/51193, 2016, A1,

[ 886372-63-0 ] Synthesis Path-Downstream 1~59

1
[ 886372-63-0 ]
[ 1253574-41-2 ]
[ 1253574-39-8 ]

Yield	Reaction Conditions	Operation in experiment
		STEP 3: 4-(5-FLUORO^-(S-FLUORO-O-METHOXYPYRIDrN-S-YLAMrNO)PYRIDrN-S- YL)-6-METHYL- 1, 3, 5-TRIAZIN-2 -AMINE[00528] A solution of 4-(2-chloro-5-fluoropyridin-3-yl)-6-methyl-l,3,5-triazin-2-amine (100 mg, 0.417 mmol) and <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong> (120 mg, 0.844 mmol) (Anichem, NJ, USA) in THF (2.0 mL) was cooled in an ice bath under nitrogen. A THF solution of LiHMDS (1 M in THF, 2500 muL, 2.500 mmol) was added dropwise. After 5 min, the cooling bath was removed. After a total of 22 min, HCl (5 N, 0.5 mL) was added. After 5 min, EtOAc (10 mL) and saturated NH4Cl (10 mL) were added. The organic layer was washed with water (2 x 5 mL). The combined aqueous layers were extracted with EtOAc (2 x 5 mL). The combined organic layers were dried over Na2SO4 and concentrated. The resulting residue was suspended in MeOH (5 mL) and filtered. The solid was washed with MeOH (2 x 2 mL), DCM (3 x 3 mL) and EtOAc (3 x 3 mL) to give the first batch of product as a brown solid. The combined washings were concentrated and purified on silica using 0-3% MeOH in DCM. The dark blue fraction contained the desired product (m/z 346) as a second batch. The combined product batches was suspended in ether (4 mL) and filtered to give the final product as a green solid (60 mg). LCMS (ES, pos.): calcd for Ci5H13F2N7O: 345.1; found: 346.2 (M+H)+. 1H NMR (400 MHz, d6-DMSO) delta 11.78 (s, 1 H); 8.56 (dd, J=9.78, 2.93 Hz, 1 H); 8.38 (br. s., 2 H); 8.28 (dd, J=12.81, 1.86 Hz, 1 H); 7.97 (br. s., 1 H); 7.84 (br. s., 1 H); 3.93 (s, 3 H); 2.44 (s, 3 H). 19F NMR (377 MHz, d6-DMSO) delta -140.84 (s, 1 F); -139.70 (s, 1 F).

Reference： [1]Patent: WO2010/126895,2010,A1 .Location in patent: Page/Page column 284

2
[ 886372-63-0 ]
[ 1253574-48-9 ]
[ 1253574-46-7 ]

Yield	Reaction Conditions	Operation in experiment
		STEP 3 : 4-(5-CHLORO-2-(5-FLUORO-6-METHOXYPYRIDIN-3 -YLAMINO)PYRIDIN-3 - YL)-N-(2-METHOXYETHYL)-6-METHYL- 1 ,3,5-TRIAZIN-2 -AMINE[00535] A mixture of <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong> (Anichem, NJ, USA, 100 mg, 0.704 mmol) and 4-(5-chloro-2-fluoropyridin-3-yl)-N-(2-methoxyethyl)-6-methyl-l,3,5-triazin- 2-amine (130 mg, 0.437 mmol) in THF (5 mL) was cooled in an ice bath and LiHMDS (1.0 M, 1500 muL, 1.500 mmol) was added under nitrogen. After 5 min, the cooling bath was removed. After 10 min, the mixture was neutralized with HCl (5 N, 0.3 mL) and then partitioned between EtOAc (20 mL) and water (10 mL). The organic layer was washed with water (5 mL). The combined aqueous layers were extracted with EtOAc (2 x 5 mL). The combined organic layers were dried over Na2SO4 and concentrated. The resulting solid was triturated with EtOAc (5 mL) and filtered. The yellow solid was rinsed with ether (2 x 3 mL) to give the desired product as a yellow powder (115 mg). LCMS (ES, pos.): calcd for Ci8Hi9ClFN7O2: 419.1; found: 420.2 (M+H)+. 1H NMR (400 MHz, d6-DMSO) mixture of rotamers delta 11.89, 11.67 (s, 1 H); 8.73 (dd, J=6.75, 2.64 Hz, 1 H); 8.14 - 8.58 (m, 4 H); 3.94 (2s, 3 H); 3.46 - 3.65 (m, 4 H); 3.23, 3.29 (s, 3 H); 2.46, 2.47 (s, 3 H). 19F NMR (377 MHz, d6-DMSO) delta -139.65 (s); 139.26 (s).

Reference： [1]Patent: WO2010/126895,2010,A1 .Location in patent: Page/Page column 288

3
[ 886372-63-0 ]
[ 1253569-32-2 ]
[ 1253575-42-6 ]

Yield	Reaction Conditions	Operation in experiment
	With lithium hexamethyldisilazane; In tetrahydrofuran; at 0℃;	EXAMPLE 246. 4-(2-(5-FLUORO-O-METHOXYPYRIDIN-S-YLAMINO)PYRIDIN-S-YL)- 6-METHYL-l,3,5-TRIAZIN-2-AMINESTEP 1 : 4-(2-(5-FLUORO-O-METHOXYPYRIDIN-S-YLAMINO)PYRIDIN-S-YL)-N1N- BIS(4-METHOXYBENZYL)-6-METHYL-l,3,5-TRIAZIN-2-AMINE[00637] A solution of THF (3 mL) containing <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong> (87 mg, 0.613 mmol) (Anichem) and 4-(2-fluoropyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6- methyl-l,3,5-triazin-2-amine (Example 52; 182 mg, 0.409 mmol) was cooled to 0 0C in an ice bath and treated dropwise with 1 M LiHMDS (1.226 mL, 1.226 mmol). The solution was stirred at this temperature for 1.5 h and quenched with a saturated solution OfNH4Cl. The product was extracted with EtOAc (15 mL), dried over MgSO4, filtered and concentrated to give crude 4-(2-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)-N,N-bis(4- methoxybenzyl)-6-methyl-l,3,5-triazin-2-amine (269.7 mg, 0.475 mmol) as a bright yellow amorphous solid which was used in the next step without further purification, m/z (ESI, +ve ion) 568.0 (M+H)+. 1H NMR (400 MHz, CDCl3) delta 11.94 (1 H, s); 8.82 (1 H, dd, J=7.8, 2.0 Hz); 8.29 (1 H, dd, J=4.8, 2.1 Hz); 8.05 (1 H, dd, J=12.3, 2.2 Hz); 7.97 (1 H, d, J=2.3 Hz); 7.20 (4 H, dd, J=10.6, 8.6 Hz); 6.86 (4 H, t, J=9.0 Hz); 6.78 (1 H, dd, J=7.8, 4.7 Hz); 4.84 (2 H, br. s.); 4.83 (2 H, br. s.); 4.01 (3 H, s); 3.81 (3 H, s); 3.79 (3 H, s); 2.58 (3 H, s).
	With lithium hexamethyldisilazane; In tetrahydrofuran; at 0℃; for 1.75h;	LiHMDS (1M in THF, 0.694 mL, 0.694 mmol) was added (dropwise) to a solution of <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong> (27, 49.3 mg, 0.347mmol; Anichem, Inc.,North Brunswick, NJ) and4-(2-fluoropyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine2(2a; 103 mg, 0.231 mmol) in THF (3 mL) at 0 C, and the resulting mixture was stirred at 0 C for 105 min. The reaction mixture was then quenched (at 0 C) with saturated aqueous NH4Cl solution and extracted with EtOAc (15 mL). The organic extract was dried over MgSO4, filtered, and concentrated in vacuo to provide 4-(2-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)-N,N-bis(4-methoxybenzyl)-6-methyl-1,3,5-triazin-2-amine (146 mg, 0.257 mmol, >99% yield) as a bright-yellow solid, which was used without further purification.

Reference： [1]Patent: WO2010/126895,2010,A1 .Location in patent: Page/Page column 344
[2]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 5630 - 5634

4
[ 886372-63-0 ]
[ 1253573-75-9 ]
[ 1253575-94-8 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

5
[ 886372-63-0 ]
[ 1253577-33-1 ]
[ 1253577-57-9 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

6
[ 886372-63-0 ]
[ 1253577-38-6 ]
[ 1253577-39-7 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

7
[ 886372-63-0 ]
[ 1253578-42-5 ]
[ 1253578-43-6 ]
[ 1253578-44-7 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

8
[ 886372-63-0 ]
[ 1379860-81-7 ]
[ 1253569-15-1 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

9
[ 886372-63-0 ]
C₃₇H₄₂FN₉O₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

10
[ 886372-63-0 ]
C₃₈H₄₄FN₉O₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

11
[ 886372-63-0 ]
[ 1253576-22-5 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

12
[ 886372-63-0 ]
[ 1253576-03-2 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

13
[ 886372-63-0 ]
[ 1396087-00-5 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

14
[ 886372-63-0 ]
[ 1253571-30-0 ]
[ 1253573-53-3 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

15
[ 886372-63-0 ]
[ 1253575-98-2 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

16
[ 886372-63-0 ]
[ 1253571-14-0 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

17
[ 886372-63-0 ]
[ 1253571-15-1 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

18
[ 886372-63-0 ]
[ 1253575-95-9 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

19
[ 886372-63-0 ]
[ 1253571-16-2 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

20
[ 886372-63-0 ]
[ 1253571-11-7 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

21
[ 886372-63-0 ]
[ 1396085-99-6 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

22
[ 886372-63-0 ]
[ 1253575-91-5 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

23
[ 886372-63-0 ]
[ 1253575-88-0 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

24
[ 886372-63-0 ]
[ 1253575-93-7 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

25
[ 886372-63-0 ]
[ 1253575-96-0 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

26
[ 886372-63-0 ]
[ 1253575-97-1 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

27
[ 886372-63-0 ]
[ 1253575-92-6 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

28
[ 886372-63-0 ]
[ 1396087-06-1 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

29
[ 886372-63-0 ]
[ 1396087-13-0 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

30
[ 886372-63-0 ]
[ 1396087-19-6 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

31
[ 886372-63-0 ]
[ 1396087-78-7 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

32
[ 886372-63-0 ]
[ 1253576-28-1 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

33
[ 886372-63-0 ]
[ 1253571-12-8 ]
C₃₄H₃₄FN₇O₅ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7796 - 7816

34
[ 953780-42-2 ]
[ 886372-63-0 ]

Reference： [1]Patent: US2014/309225,2014,A1
[2]Patent: WO2016/51193,2016,A1

35
tert-butyl (5-fluoro-6-methoxypyridin-3-yl)carbamate [ No CAS ]
[ 886372-63-0 ]

Yield	Reaction Conditions	Operation in experiment
49%	With trifluoroacetic acid; at 20℃; for 2h;	[00677] Intermediate 73: 5-fluoro-6-methoxy-pyridin-3-amine[00678] tert-Butyl N-(5-fluoro-6-methoxy-3-pyridyl)carbamate (315mg, 1 .3Ommol) was stirred in trifluoroacetic acid (1 .99mL, 26.01 mmol) for 2 hours. The reaction mixture was reduced in vacuo and the residue taken up in water (100 mL) and 1 M HCI (100 mL) and extracted with EtOAc (5OmL). To the aqueous layer was added solid sodium carbonate until a neutral/slightly basic pH was obtained. The aqueous was then further extracted with EtOAc (3 x 5OmL), organic fractionscollected, passed through phase separating filter paper and solvent reduced in vacuo to give 5-fluoro-6-methoxy-pyridin-3-amine (91mg, 0.64mmol, 49% yield) as a dark red oil.1H NMR (CDCI3,400MHZ) O/ppm: 7.45 (1H, d, J= 2.5Hz), 6.85 (1H, dd, J= 11.3Hz, 2.5Hz), 3.97(3H, 5).MS Method 2: RT: 0.91 mm, 143.0 m/z [M+H]
19 mg		2nd Step TFA (2 ml) was added to tert-butyl (5-fluoro-6-methoxypyridin-3-yl)carbamate (279 mg) obtained in the 1st step, followed by stirring at room temperature for 1 hour. The solvent was distilled away under reduced pressure and a 5M sodium hydroxide aqueous solution was added to the obtained residue at 0 C. so as to alkalify the mixture, followed by extraction with ethyl acetate. The organic layers were washed with saturated saline and dried over anhydrous sodium sulfate and the solvent was distilled away under reduced pressure. A light brown solid of 5-fluoro-6-methoxypyridin-3-amine (19 mg) was thus obtained. MS (ESI m/z): 143 (M+H)

Reference： [1]Patent: WO2016/51193,2016,A1 .Location in patent: Paragraph 00667; 00677; 00678
[2]Patent: US2014/309225,2014,A1 .Location in patent: Paragraph 0583; 0584; 0585

36
[ 886372-63-0 ]
4-(5-(1-ethoxyvinyl)-2-fluoropyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine [ No CAS ]
1-(5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
56%	With sodium hexamethyldisilazane; In tetrahydrofuran; at 0℃; for 0.5h;	Sodium bis(trimethylsilyl)amide (1M in THF, 3.5 mL, 3.5 mmol) was added to a solution of 4-(5-(1-ethoxyvinyl)-2-fluoropyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine (26; 319 mg, 1.159 mmol) and <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong> (27; 247 mg, 1.738 mmol; Anichem, North Brunswick, NJ) in THF (1 mL) at 0 C, and the resulting mixture was stirred at 0 C for 30 min. The reaction mixture was then diluted with EtOAc (100 mL) and washed with saturated aqueous sodium bicarbonate (2×50 mL). The organic layer was separated, dried over sodium sulfate, and concentrated in vacuo. Chromatographic purification of the residue (silica gel, 100% DCM-4% 2M ammonia in MeOH/DCM) furnished 1-(5-(4-amino-6-methyl-1,3,5-triazin-2-yl)-6-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)ethanone (240 mg, 0.650 mmol, 56% yield).

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 5630 - 5634

37
[ 886372-63-0 ]
(±)-4-(5-(1-(tert-butyldimethylsilyloxy)propan-2-yl)-2-fluoropyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine [ No CAS ]
(±)-4-(5-(1-(tert-butyldimethylsilyloxy)propan-2-yl)-2-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With sodium hexamethyldisilazane; In tetrahydrofuran; at 0℃; for 2h;	NaHMDS (1.0M in THF; 1.279 mL, 1.279 mmol) was added to a solution of (±)-4-(5-(1-(tert-butyldimethylsilyloxy)propan-2-yl)-2-fluoropyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine (9f; 201.2 mg, 0.533 mmol) and <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong> (27; 91 mg, 0.640 mmol) in THF (5.0 mL) at 0 C, and the resulting solution was stirred at 0 C for 1.5 h. AdditionalNaHMDS (1.0M in THF; 0.300 mL, 0.300 mmol)was then added, and the resulting mixture was stirred at 0 C for 30 min. Excess NaHMDS was carefully quenched with saturated aqueous NH4Cl (5 mL), and the resulting mixture was partitioned between DCM (50 mL) and half-saturated aqueous NH4Cl (30 mL). The aqueous layer was extracted with DCM (30 mL), and the combined organic extracts were dried over sodium sulfate, filtered, and concentrated in vacuo. Chromatographic purification of the residue (silica gel, 0-70% EtOAc/hexanes) furnished (±)-4-(5-(1-(tert-butyldimethylsilyloxy)propan-2-yl)-2-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine (241.0 mg, 0.482 mmol, 91% yield) as a yellow-orange solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 5630 - 5634

38
[ 886372-63-0 ]
4-(5-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yl)-2-fluoropyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine [ No CAS ]
4-(5-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yl)-2-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93%	With sodium hexamethyldisilazane; In tetrahydrofuran; at 0℃; for 1h;	NaHMDS (1.0M in THF; 0.447 mL, 0.447 mmol) was added to a solution of 4-(5-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yl)-2-fluoropyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine (73.0 mg, 0.186 mmol) and <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong> (27; 31.8 mg, 0.224 mmol) in THF (2.0 mL) at 0 C, and the resulting solution was stirred at 0 C for 1 h.Excess NaHMDS was carefully quenched with saturated aqueous NH4Cl (5 mL), and the resulting mixture was partitioned between DCM (50 mL) and half-saturated aqueous NH4Cl (30 mL). The aqueous layer was extracted with DCM (30 mL), and the combined organic extracts were dried over sodium sulfate, filtered, and concentrated in vacuo. Chromatographic purification of the residue (silica gel, 0-70% EtOAc/hexanes) furnished 4-(5-(1-(tert-butyldimethylsilyloxy)-2-methylpropan-2-yl)-2-(5-fluoro-6-methoxypyridin-3-ylamino)pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine (88.8 mg, 0.173 mmol, 93% yield) as a yellow-orange solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 5630 - 5634

39
[ 886372-63-0 ]
[ 1253569-32-2 ]
[ 1253575-41-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 5630 - 5634

40
[ 24424-99-5 ]
[ 886372-63-0 ]
tert-butyl (5-fluoro-6-methoxypyridin-3-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
94%	In tert-butyl alcohol; at 40 - 50℃; for 15h;	5-fluoro-6-methoxy-pyridin-3-ylamine (10 g, 70.3 mmol) was dissolved in t-butanol (7.04 ml, 10 M), and then di-t-butyl dicarbonate (42 ml, 182.8 mmol) was added dropwise, and stirred at 40 - 50 for 15 hours. Upon completion of the reaction, the resultant was cooled to room temperature, and purified via column chromatography(developing solvent, ethylacetate:hexane = 1:4) to afford the title compound (16g, yield 94%).

Reference： [1]Patent: WO2015/34271,2015,A1 .Location in patent: Paragraph 250-252
[2]Patent: WO2015/69011,2015,A1 .Location in patent: Page/Page column 22

41
[ 886372-63-0 ]
5-((5-fluoro-6-methoxypyridin-3-yl)amino)-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one [ No CAS ]

Reference： [1]Patent: WO2015/69011,2015,A1

42
[ 886372-63-0 ]
t-butyl 1-(5-fluoro-6-methoxypyridin-3-yl)hydrazine-1-carboxylate [ No CAS ]

Reference： [1]Patent: WO2015/69011,2015,A1

43
[ 886372-63-0 ]
t-butyl (5-fluoro-6-methoxypyridin-3-yl)(4-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbamate [ No CAS ]

Reference： [1]Patent: WO2015/69011,2015,A1

44
[ 886372-63-0 ]
t-butyl 1-(5-fluoro-6-methoxypyridin-3-yl)-2-(3-phenyl-1H-pyrazol-5-carbonyl)hydrazine-1-carboxylate [ No CAS ]

Reference： [1]Patent: WO2015/69011,2015,A1

45
[ 886372-63-0 ]
2-chloro-6-(1-ethoxyvinyl)imidazo[1,2-a]pyridine [ No CAS ]
1-(2-(5-fluoro-6-methoxypyridin-3-ylamino)imidazo[1,2-a]pyridin-6-yl)ethanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
68%		To a 25-mL reactionvial was added chloro[2-(dicyclohexylphosphino)-3,6-dimethoxy-2,4,6-tri-i-propyl-1,1-biphenyl][2-(2-aminoethyl)phenyl]palladium(II)(Brettphos precatalyst) (45 mg, 0.056 mmol), <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong>(160 mg, 1.123 mmol, Anichem, LLC, North Brunswick, NJ),2-chloro-6-(1-ethoxyvinyl)imidazo[1,2-a]pyridine (250 mg, 1.12 mmol), sodium t-butoxide (216 mg, 2.25 mmol), and1,4-dioxane (4 mL). The vial was sealed and purged with nitrogen for severalminutes. The reaction mixture was heated at 90 C for 2 h. The reactionmixture was allowed to cool to room temperature and filtered through a pad of Celite.The reaction mixture was diluted with CH2Cl2 and 1 N HCl(10 mL) was added. The reaction mixture was stirred at rt for 20 min and thenneutralized by the addition of satd NaHCO3. The phases wereseparated and the organic layer was dried over Na2SO4.The solution was filtered and concentrated in vacuo to give the crude material.The crude material was absorbed onto a plug of silica gel and purified bychromatography through a Redi-Sep prepacked silica gelcolumn (12 g),eluting with a gradient of 2% to 3% MeOH in CH2Cl2, toprovide1-(2-(5-fluoro-6-methoxypyridin-3-ylamino)imidazo[1,2-a]pyridin-6-yl)ethanone(230 mg, 0.77 mmol, 68% yield) as a yellow solid.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 4136 - 4142

46
[ 886372-63-0 ]
C₁₆H₂₁ClN₄O₂ [ No CAS ]
C₂₂H₂₇FN₆O₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2015,vol. 25,p. 4136 - 4142

47
[ 82671-06-5 ]
[ 886372-63-0 ]

Reference： [1]Patent: WO2016/51193,2016,A1

48
[ 189281-66-1 ]
[ 886372-63-0 ]

Reference： [1]Patent: WO2016/51193,2016,A1

49
[ 953780-40-0 ]
[ 886372-63-0 ]

Reference： [1]Patent: WO2016/51193,2016,A1

50
[ 886372-63-0 ]
1-(5-fluoro-6-methoxypyridin-3-yl)thiourea [ No CAS ]

Reference： [1]Patent: WO2018/13770,2018,A1
[2]Patent: WO2018/13774,2018,A1

51
[ 886372-63-0 ]
6-fluoro-5-methoxythiazolo[5,4-b]pyridin-2-amine [ No CAS ]

Reference： [1]Patent: WO2018/13770,2018,A1
[2]Patent: WO2018/13774,2018,A1

52
[ 886372-63-0 ]
2-bromo-6-fluoro-5-methoxythiazolo[5,4-b]pyridine [ No CAS ]

Reference： [1]Patent: WO2018/13770,2018,A1
[2]Patent: WO2018/13774,2018,A1
[3]Patent: WO2018/13774,2018,A1

53
[ 886372-63-0 ]
2-amino-6-fluorothiazolo[5,4-b]pyridin-5-ol dihydrobromide [ No CAS ]

Reference： [1]Patent: WO2018/13770,2018,A1
[2]Patent: WO2018/13774,2018,A1
[3]Patent: WO2018/13774,2018,A1
[4]Patent: WO2018/13774,2018,A1
[5]Patent: WO2018/13774,2018,A1

54
[ 886372-63-0 ]
2-((2-amino-6-fluorothiazolo-[5,4-b]pyridin-5-yl)oxy)-4,4-difluorocyclohexanone [ No CAS ]

Reference： [1]Patent: WO2018/13770,2018,A1

55
[ 886372-63-0 ]
2-((2-chloro-6-fluorothiazolo[5,4-b]pyridin5-yl)oxy)-4,4-difluorocyclohexanone [ No CAS ]

Reference： [1]Patent: WO2018/13770,2018,A1

56
[ 886372-63-0 ]
rac-cis-2-((2-chloro-6-fluorothiazolo[5,4-b]pyridin-5-yl)oxy)-4,4-difluorocyclohexanol [ No CAS ]

Reference： [1]Patent: WO2018/13770,2018,A1

57
[ 886372-63-0 ]
rac-cis-4,4-difluoro-2-((6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)thiazolo[5,4-b]pyridin-5-yl)oxy)cyclohexanol [ No CAS ]

Reference： [1]Patent: WO2018/13770,2018,A1

58
[ 886372-63-0 ]
[ 532-55-8 ]
N-((5-fluoro-6-methoxypyridin-3-yl)carbamothioyl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
100%	In acetone; at 20℃; for 3h;	To a solution of <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong> (0.100 g, 0.704 mmol) in acetone (1 mL) was added dropwise benzoyl isothiocyanate (0. 104 mL, 0.774 mmol). The reaction mixture was all owed to stir at room temperature for 3 h. The reaction mixture was diluted with water and EtOAc. The layers were separated and the organic layer was washed with brine, dried with sodium sulfate, and concentrated under reduced pressure to yield Intermediate 1-21 A (0.215 g, 0.704 mmol, 100 % yield): 1H NMR (400MHz, CDCl3) delta 12,48 (brs, 1H), 9.12 (br s, 1 H), 8,06 (d, 2.0 Hz, 1H ). 8.01 (dd, J=10.8, 2,2 Hz, 1H), 7.91 (d, J=1.1Hz, 1 H), 7.89 (d, J = 1 .5 Hz, 1H), 7.71-7.65 (m, 1H), 7.60-7.54 (m, 2H), 4,06 (s, 3H), LC-MS: method H, RT = 1.18 rnin. MS (ESI) m/z: 306.1 (M+H)+.
100%	In acetone; at 20℃; for 3h;	To a solution of <strong>[886372-63-0]5-fluoro-6-methoxypyridin-3-amine</strong> (0.100 g, 0.704 mmol) in acetone (1 mL) was added dropwise benzoyl isothiocyanate (0.104 mL, 0.774 mmol). The reaction mixture was allowed to stir at room temperature for 3 h. The reaction mixture was diluted with water and EtOAc. The layers were separated and the organiclayer was washed with brine, dried with sodium sulfate, and concentrated under reduced pressure to yield Intermediate I-17A (0.215 g, 0.704 mmol, 100 % yield): ?H NMR (400MHz, CHLOROFORM-d) 12.48 (br. s., 1H), 9.12 (br. s., 1H), 8.06 (d, J2.0 Hz, 1H), 8.01 (dd,J=10.8, 2.2 Hz, 1H), 7.91 (d,J=1.1 Hz, 1H), 7.89 (d,J1.5 Hz, 1H),7.71-7.65 (m, 1H), 7.60-7.54 (m, 2H), 4.06 (s, 3H). LC-MS: method H, RT = 1.18 mm,MS (ESI) m/z: 306.1 (M+H).

Reference： [1]Patent: WO2018/13770,2018,A1 .Location in patent: Page/Page column 77
[2]Patent: WO2018/13774,2018,A1 .Location in patent: Page/Page column 142

59
[ 886372-63-0 ]
(R)-1-((6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)thiazolo[5,4-b]pyridin-5-yl)oxy)propan-2-yl (2-methylpyrimidin-5-yl)carbamate [ No CAS ]

Reference： [1]Patent: WO2018/13774,2018,A1
[2]Patent: WO2018/13774,2018,A1
[3]Patent: WO2018/13774,2018,A1
[4]Patent: WO2018/13774,2018,A1

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Ghs Hazard Statements

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere