5-Amino-1H-indazole|Amines|Indazoles|for research only|Ambeed

Alternatived Products of [ 19335-11-6 ]

Product Details of [ 19335-11-6 ]

CAS No. :	19335-11-6	MDL No. :	MFCD00037975
Formula :	C₇H₇N₃	Boiling Point :	-
Linear Structure Formula :	C₇H₅N₂(NH₂)	InChI Key :	XBTOSRUBOXQWBO-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	88012
Synonyms :		Chemical Name :	5-Aminoindazole

Calculated chemistry of [ 19335-11-6 ] Expand+

Safety of [ 19335-11-6 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310+P330-P302+P352-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 19335-11-6 ]

* 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.

Upstream synthesis route of [ 19335-11-6 ]
Downstream synthetic route of [ 19335-11-6 ]

[ 19335-11-6 ] Synthesis Path-Upstream 1~1

1
[ 19335-11-6 ]
[ 1150617-94-9 ]

Reference： [1] Patent: US2012/28984, 2012, A1,

[ 19335-11-6 ] Synthesis Path-Downstream 1~22

1
[ 876343-24-7 ]
[ 19335-11-6 ]
(1S,2S,3R,4R)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)bicyclo[2.2.1]hept-5-ene-2-carboxamide [ No CAS ]
[ 1258558-02-9 ]

Yield	Reaction Conditions	Operation in experiment
		Example 176 5-chloro-N2-(1-ethyl-1H-pyrazol-4-yl)-N4-(1H-indazol-5-yl)pyrimidine-2,4-diamine The title compound was prepared as described in Example 1, substituting <strong>[876343-24-7]1-ethyl-1H-pyrazol-4-amine</strong> for 1-methyl-1H-pyrazol-4-amine in Example 1B along with substitution of 1H-indazol-5-amine for (+/-)-(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide and 2,4,5-trichloropyrimidine for 2,4-dichloro-5-fluoropyrimidine in Example 1A. 1H NMR (400 MHz, DMSO-d6) ppm 1.11 (t, J=7.17 Hz, 3H) 3.70 (q, J=7.12 Hz, 2H) 7.06-7.35 (m, 2H) 7.47 (d, J=8.85 Hz, 1H) 7.58 (d, J=8.85 Hz, 1H) 7.89 (s, 1H) 7.97-8.12 (m, 2H) 8.54 (s, 1H) 8.74 (s, 1H) 12.84 (s, 1H); MS (ESI(+)) m/e 355 (M+H)+.

Reference： [1]Patent: US2010/317680,2010,A1

2
[ 876343-24-7 ]
[ 19335-11-6 ]
(1S,2S,3R,4R)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)bicyclo[2.2.1]hept-5-ene-2-carboxamide [ No CAS ]
5-bromo-N₂-(1-ethyl-1H-pyrazol-4-yl)-N₂-(1H-indazol-5-yl)pyrimidine-2,4-diamine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		Example 194 5-bromo-N2-(1-ethyl-1H-pyrazol-4-yl)-N2-(1H-indazol-5-yl)pyrimidine-2,4-diamine The title compound was prepared as described in Example 1, substituting <strong>[876343-24-7]1-ethyl-1H-pyrazol-4-amine</strong> for 1-methyl-1H-pyrazol-4-amine in Example 1B along with substitution of 1H-indazol-5-amine for (+/-)-(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide and 2,4-dichloro-5-bromopyrimidine for 2,4-dichloro-5-fluoropyrimidine in Example 1A. 1H NMR (400 MHz, DMSO-d6) ppm 1.06 (t, J=7.32 Hz, 3H) 3.64 (q, J=7.02 Hz, 2H) 7.23 (s, 2H) 7.41 (d, J=8.85 Hz, 1H) 7.55 (d, J=8.85 Hz, 1H) 7.84 (s, 1H) 8.02 (s, 1H) 8.07 (s, 1H) 8.28 (s, 1H) 8.74 (s, 1H); MS (ESI(+)) m/e 399 (M+H)+.

Reference： [1]Patent: US2010/317680,2010,A1

3
[ 19335-11-6 ]
[ 17823-69-7 ]
[ 1456732-69-6 ]

Yield	Reaction Conditions	Operation in experiment
		Dissolved 0.500 g <strong>[17823-69-7]2-cyano-3,3-bis(methylthio)acrylamide</strong> in 15 mL EtOH and added 5-Aminoindazole (1.0 eq.) . Stirred reaction at 75 C until starting amide was absent by HPLC. Once complete (18 hrs), reaction was brought to room temperature and filtered to obtain a light yellow powder as product. Product was allowed to dry under vacuum for 1 hr. Product was then suspended in 10 mL EtOH and hydrazine hydrate (1 eq.) was added dropwise. Reaction was heated at 75 C until intermediate was absent (HPLC). Once intermediate was absent (18 hrs), reaction was brought to room temperature and filtered to obtain a yellow powder as product. Product was allowed to dry under vacuum for 1 hr. 3-((lH-indazol-5-yl)amino)-5-amino-lH-pyrazole-4-carboxamide

Reference： [1]Patent: WO2013/138613,2013,A1 .Location in patent: Paragraph 00417

4
[ 3719-45-7 ]
[ 19335-11-6 ]
N-(1H-Indazol-5-yl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 6679 - 6703

5
[ 19335-11-6 ]
[ 17823-69-7 ]
C₁₂H₁₁N₅OS [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; at 75℃; for 18h;	Dissolved 0.500 g <strong>[17823-69-7]2-cyano-3,3-bis(methylthio)acrylamide</strong> in 15 mL EtOH and added 5-Aminoindazole (1.0 eq.). Stirred reaction at 75 C. until starting amide was absent by HPLC. Once complete (18 hrs), reaction was brought to room temperature and filtered to obtain a light yellow powder as product. Product was allowed to dry under vacuum for 1 hr. Product was then suspended in 10 mL EtOH and hydrazine hydrate (1 eq.) was added dropwise. Reaction was heated at 75 C. until intermediate was absent (HPLC). Once intermediate was absent (18 hrs), reaction was brought to room temperature and filtered to obtain a yellow powder as product. Product was allowed to dry under vacuum for 1 hr.

Reference： [1]Patent: US2015/80397,2015,A1 .Location in patent: Paragraph 0547; 0548

6
[ 848398-41-4 ]
[ 19335-11-6 ]
2-chloro-N-(1H-indazol-5-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
89%	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 100℃; for 5h;	[0139] A mixture of <strong>[848398-41-4]2,4-dichloro-5,7-dihydrofuro[3,4-d]pyrimidine</strong> (90 mg, 0.47 mmol), lH-indazol-5-amine (62.7 mg, 0.47 mmol), and diisopropylethylamine (0.16 mL, 0.94 mmol) in DMF (0.94 mL) was heated at 100 C for 5 h. TLC showed the reaction was complete. The mixture was then diluted with water. The resulted yellow precipitate was filtered and washed with water and dried in vacuo to provide 120 mg (89%) title compound which was used directly for next step reaction without further purification.
38.3%	With sodium carbonate; In ethanol; at 15℃; for 12h;	To a solution of compound 2,4-dichloro-5 ,7- dihydro furo [3,4- d]pyrimidine (1.00 g, 5.30 mmol) in EtOH (30 mL) were addedNa2CO3(1.70g, 15.8 mmol) and compound 1H-indazol-5-amine (711 mg, 5.3 mmol). The resulting mixture was stirred for 12 h at 15C. After LCMS showed the reaction was completed, the solvent was removed under reduced pressure and the residue was dissolved in EtOAc (100 mL), washed by water (2 x 50 mL). The organic phase was dried over Na2 SO4, filtered and concentrated under reduced pressure to give compound the title compound as a solid (800 mg, yield: 38.3%).
38.3%	With sodium carbonate; In ethanol; at 15℃; for 12h;	2-chloro-N-(lH-indazol-5-yl)-5,7-dihydromro[3,4-d]pyrimidin-4-amine To a solution of compound <strong>[848398-41-4]2,4-dichloro-5,7-dihydrofuro[3,4-d]pyrimidine</strong> (1.00 g, 5.30 mmol) in EtOH (30 mL) were added Na2C03 (1.70 g, 15.8 mmol) and compound 1H- indazol-5 -amine (711 mg, 5.3 mmol). The resulting mixture was stirred for 12 h at 15C. After LCMS showed the reaction was completed, the solvent was removed under reduced pressure and the residue was dissolved in EtOAc (100 mL), washed by water (2 x 50 mL). The organic phase was dried over Na2S04, filtered and concentrated under reduced pressure to give compound the title compound as a solid (800 mg, yield: 38.3%).

Reference： [1]Patent: WO2016/210330,2016,A1 .Location in patent: Paragraph 0138-0139
[2]Patent: WO2015/54317,2015,A1 .Location in patent: Paragraph 0203; 0204
[3]Patent: WO2015/157556,2015,A1 .Location in patent: Paragraph 0375; 0376

7
[ 848398-41-4 ]
[ 19335-11-6 ]
N-(1H-indazol-5-yl)-2-(5-methoxyisoindolin-2-yl)-5,7-dihydrofuro[3,4-d]pyrimidin-4-amine [ No CAS ]

Reference： [1]Patent: WO2015/157556,2015,A1

8
[ 105763-77-7 ]
[ 19335-11-6 ]
C₁₆H₁₂ClN₅O [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 0℃; for 2h;	General procedure: To a flask charged with 2, 4-dichloroquinazoline (5a, 0.20 g,1 mmol) was added DMF (5 mL) and DIEA (0.17 mL, 3 mmol). Themixturewas cooled in an ice water bath prior to the addition of 1Hindazol-5-amine (0.15 g, 1.1 mmol). The reaction mixture was stirredat 0 C. After completion of the reaction (as determined by TLCanalysis), the mixture was poured into ice-cold water. The resultingsolid was collected on a glass filter to give the crude product. Thefiltrate was subjected to silica gel column chromatography usingdichloromethane/acetone (15:1) as the mobile phase to afford thecompound 6a as a pale-yellow solid (168 mg, 0.57 mmol, 57% yield).

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 131,p. 1 - 13

9
[ 105763-77-7 ]
[ 19335-11-6 ]
N2-(2-(1H-indol-3-yl)ethyl)-N4-(1H-indazol-5-yl)-6-methoxyquinazoline-2,4-diamine [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 131,p. 1 - 13

10
[ 6625-94-1 ]
[ 19335-11-6 ]
C₁₅H₉Cl₂N₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 0℃; for 2h;	General procedure: To a flask charged with 2, 4-dichloroquinazoline (5a, 0.20 g,1 mmol) was added DMF (5 mL) and DIEA (0.17 mL, 3 mmol). Themixturewas cooled in an ice water bath prior to the addition of 1Hindazol-5-amine (0.15 g, 1.1 mmol). The reaction mixture was stirredat 0 C. After completion of the reaction (as determined by TLCanalysis), the mixture was poured into ice-cold water. The resultingsolid was collected on a glass filter to give the crude product. Thefiltrate was subjected to silica gel column chromatography usingdichloromethane/acetone (15:1) as the mobile phase to afford thecompound 6a as a pale-yellow solid (168 mg, 0.57 mmol, 57% yield).

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 131,p. 1 - 13

11
[ 6625-94-1 ]
[ 19335-11-6 ]
N2-(2-(1H-indol-3-yl)ethyl)-7-chloro-N4-(1H-indazol-5-yl)quinazoline-2,4-diamine [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 131,p. 1 - 13

12
[ 1003-61-8 ]
[ 19335-11-6 ]
[ 108-94-1 ]
5-(8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)thiazol-2-amine [ No CAS ]

Reference： [1]Chemical Communications,2018,vol. 54,p. 4521 - 4524

13
[ 849067-90-9 ]
[ 19335-11-6 ]
[ 108-94-1 ]
7-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine [ No CAS ]

Reference： [1]Chemical Communications,2018,vol. 54,p. 4521 - 4524

14
[ 19335-11-6 ]
[ 123-08-0 ]
[ 104618-32-8 ]
2-(7-(4-hydroxyphenyl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl)isoindoline-1,3-dione [ No CAS ]

Reference： [1]Chemical Communications,2018,vol. 54,p. 4521 - 4524

15
[ 19335-11-6 ]
[ 101335-11-9 ]
5-amino-1-(2-chloro-4-fluorophenyl)-1H-indazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
10%	With potassium phosphate; copper(l) iodide; trans-1,2-cyclohexanediamine; In 1,4-dioxane; at 100℃; for 72h;	A mixture of 5-amino-1H-indazole(50 mg, 0.38 mmol), <strong>[101335-11-9]3-chloro-1-fluoro-4-iodobenzene</strong> (100 muL, 0.376 mmol), cuprous iodide (7 mg, 0.04 mmol),trans-cyclohexane-1,2-diamine (25 muL, 0.19 mmol), andtripotassium phosphate (140 mg, 0.676 mmol) in1,4-dioxane (2 mL) was heated at 100C for 3 days. Aftercooling to room temperature, the reaction mixture was partitionedbetween dichloromethane and water, and theorganic layer was dried over magnesium sulfate. The solventwas evaporated in vacuo and the residue was separatedby chromatography on a silica gel column (n-hexane: ethylacetate = 1: 1) to give 5-amino-1-(2-chloro-4-fluorophenyl)-1H-indazole (18 g, 10 mg, 10%). 1H NMR (500 MHz,DMSO-d6): delta 8.05 (s, 1H), 7.76 (dd, J = 8.7, 2.8 Hz, 1H),7.63 (dd, J = 8.8, 5.7 Hz, 1H), 7.44 (m, 1H), 6.97 (d,J = 9.6 Hz, 1H), 6.86-6.83 (m, 2H), 4.97 (br s, 2H); MS(ESI): m/z for C13H9ClFN3, found 262 [M + H+].

Reference： [1]Bulletin of the Korean Chemical Society,2018,vol. 39,p. 1125 - 1138

16
[ 19335-11-6 ]
[ 101335-11-9 ]
1-(2-chloro-4-fluorophenyl)-5-(4-methoxybenzenesulfonamido)-1H-indazole [ No CAS ]

Reference： [1]Bulletin of the Korean Chemical Society,2018,vol. 39,p. 1125 - 1138

17
[ 31191-08-9 ]
[ 19335-11-6 ]
[ 108-94-1 ]
6-(8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)pyridin-3-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
39%		General procedure: A mixture of amine (1 mmol) and aldehyde (1 mmol) in 3 mL ofabsolute ethanol was refluxed for 2 h followed by addition of cyclicketone (2.5 mmol) to the reaction mixture. A catalytic amount ofconc. hydrochloric acid was added, and the reaction was continuedto reflux for 6?12 h. Reaction mixture dissolved in ethyl acetate(50 mL), washed with sodium bicarbonate solution and water(10 mL 2). The organic layer was dried (Na2SO4), concentratedunder reduced pressure, and purified by silica gel chromatography [dichloromethane:methanol (99:01 to 80:20) or hexane:ethylacetate(20:80 to 05:95)] to give the desired cyclized compound.(Note: Sometime product may get precipitated out, which was filtered,washed with absolute ethanol and further purified by columnchromatography).

Reference： [1]Bioorganic Chemistry,2018,vol. 78,p. 418 - 426

18
[ 871126-22-6 ]
[ 2923-66-2 ]
[ 19335-11-6 ]
(4-(9-(3-chloro-4-fluorophenyl)-3H-pyrazolo[4,3-f]quinolin-7-yl)-2-fluorophenyl)boronic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
29%		General procedure: Amine (1 mmol) and aldehyde (1 mmol) in 5 mL of absolute ethanol refluxed for 2 h. After that,ketone (2.5 mmol) and catalytic amount of conc. hydrochloric acid was added to the reaction mixture. The reaction mixture was continued to reflux for another 6-12 h. After completion, thereaction mixture was concentrated and purified by silica gel chromatography (Hexanes/ethylacetate 95:5 to 50:50) or dichloromethane/methanol (99:01 to 80:20) to give the desired cyclized compound.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 180,p. 449 - 456

19
[ 849061-98-9 ]
[ 2923-66-2 ]
[ 19335-11-6 ]
(3-(9-(3-chloro-4-fluorophenyl)-3H-pyrazolo[4,3-f]quinolin-7-yl)-2-fluorophenyl)boronic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15%		General procedure: Amine (1 mmol) and aldehyde (1 mmol) in 5 mL of absolute ethanol refluxed for 2 h. After that,ketone (2.5 mmol) and catalytic amount of conc. hydrochloric acid was added to the reaction mixture. The reaction mixture was continued to reflux for another 6-12 h. After completion, thereaction mixture was concentrated and purified by silica gel chromatography (Hexanes/ethylacetate 95:5 to 50:50) or dichloromethane/methanol (99:01 to 80:20) to give the desired cyclized compound.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 180,p. 449 - 456

20
[ 480424-49-5 ]
[ 2923-66-2 ]
[ 19335-11-6 ]
(3-(9-(3-chloro-4-fluorophenyl)-3H-pyrazolo[4,3-f]quinolin-7-yl)-2-methoxyphenyl)boronic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
11%		General procedure: Amine (1 mmol) and aldehyde (1 mmol) in 5 mL of absolute ethanol refluxed for 2 h. After that,ketone (2.5 mmol) and catalytic amount of conc. hydrochloric acid was added to the reaction mixture. The reaction mixture was continued to reflux for another 6-12 h. After completion, thereaction mixture was concentrated and purified by silica gel chromatography (Hexanes/ethylacetate 95:5 to 50:50) or dichloromethane/methanol (99:01 to 80:20) to give the desired cyclized compound.

Reference： [1]European Journal of Medicinal Chemistry,2019,vol. 180,p. 449 - 456

21
[ 19335-11-6 ]
[ 53554-29-3 ]
C₁₄H₁₃N₅O₃ [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2019,vol. 29

22
[ 19335-11-6 ]
[ 70395-35-6 ]
2-chloro-2-fluoro-N-(1H-indazol-5-yl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
19%	With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; N-ethyl-N,N-diisopropylamine; In dichloromethane; ethyl acetate; at 0 - 20℃; for 0.5h;	General procedure: To a stirred solution of 5-amino-1-naphthol (126 mg, 0.792 mmol) and <strong>[70395-35-6]sodium chlorofluoroacetate</strong> (159 mg,1.18 mmol) in dichloromethane (8 mL) was added T3P (50 wt%solution in AcOEt, 701 μL, 1.18 mmol) and N,N-diisopropylethylamine(DIPEA) (273 μL, 1.57 mmol) at 0C. Afterstirred at ambient temperature for 1 h, the reaction mixturewas diluted with water and extracted thrice with CHCl3. Thecombined organic layers were washed with brine, dried overNa2SO4, filtered and concentrated in vacuo. The residue waspurified by flash column chromatography on silica gel (hexane/AcOEt = 3 : 1) to afford the title compound (37.2 mg, 18% yield) as a pale purple solid.

Reference： [1]Chemical and Pharmaceutical Bulletin,2020,vol. 68,p. 1074 - 1081

Recommend Products

Same Skeleton Products

Related Products

Isomers

Technical Information

• Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Historical Records

Related Functional Groups of
[ 19335-11-6 ]

Amines

[ 101257-89-0 ]

4-Methyl-1H-indazol-5-amine

Similarity: 0.98

[ 6967-12-0 ]

1H-Indazol-6-amine

Similarity: 0.96

[ 952183-44-7 ]

4-Methyl-1H-indazol-7-amine

Similarity: 0.92

[ 21443-96-9 ]

7-Amino-1H-indazole

Similarity: 0.92

[ 267413-25-2 ]

(1H-Indazol-5-yl)methanamine

Similarity: 0.92

Related Parent Nucleus of
[ 19335-11-6 ]

Indazoles

[ 101257-89-0 ]

4-Methyl-1H-indazol-5-amine

Similarity: 0.98

[ 3176-63-4 ]

4-Methyl-1H-indazole

Similarity: 0.98

[ 271-44-3 ]

1H-Indazole

Similarity: 0.98

[ 6967-12-0 ]

1H-Indazol-6-amine

Similarity: 0.96

[ 952183-44-7 ]

4-Methyl-1H-indazol-7-amine

Similarity: 0.92

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

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.5
TPSA :	54.7 Å²

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) :	-6.4 cm/s

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.93

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

Log S (ESOL) :	-1.97
Solubility :	1.43 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.75
Solubility :	2.38 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.404 mg/ml ; 0.00303 mol/l
Class :	Soluble

Product Details of [ 19335-11-6 ]

Calculated chemistry of [ 19335-11-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 19335-11-6 ]

Application In Synthesis of [ 19335-11-6 ]

[ 19335-11-6 ] Synthesis Path-Upstream 1~1

[ 19335-11-6 ] Synthesis Path-Downstream 1~22

Technical Information