[ CAS No. 635712-99-1 ] 6-(Benzyloxy)nicotinaldehyde

Cat. No.: A180879

2D 3D

Structure of 635712-99-1 * Storage: Inert atmosphere,2-8°C

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Quality Control of [ 635712-99-1 ]

COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 635712-99-1 ]

Product Details of [ 635712-99-1 ]

CAS No. :	635712-99-1	MDL No. :	MFCD10697656
Formula :	C₁₃H₁₁NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBTGUOBUBJNAGS-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	21102205
Synonyms :

Calculated chemistry of [ 635712-99-1 ] Expand+

Safety of [ 635712-99-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 635712-99-1 ]

* 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 [ 635712-99-1 ]

[ 635712-99-1 ] Synthesis Path-Downstream 1~19

1
[ 635712-99-1 ]
[ 16847-90-8 ]
ethyl (2Z)-3-[6-(benzyloxy)pyridin-3-yl]-2-ethoxyacrylate [ No CAS ]
[ 791-28-6 ]

Yield	Reaction Conditions	Operation in experiment
	With N,N,N1,N1-tetramethylguanidine; ammonium chloride; In chloroform;	Preparation d-5 Ethyl (2Z)-3-[6-(benzyloxy)pyridin-3-yl]-2-ethoxyacrylate To a solution of <strong>[635712-99-1]6-(benzyloxy)nicotinaldehyde</strong> (1.0 eq., 33.1 mmol, 7.05 g) and (1,2-diethoxy-2-oxoethyl)(triphenyl)phosphonium chloride (2.0 eq., 66.2 mmol, 28.4 g) in chloroform (165 mL, 0.2 M) was added tetramethylguanidine (3.0 eq., 99.3 mmol, 11.4 g). The flask was capped with a hollow glass stopper and stirred at room temperature overnight. TLC analysis after approximately 18 hours indicated the presence of a small amount of unreacted starting material. The reaction mixture was heated to reflux and TLC reanalyzed after 2 hours. The reaction was quenched with saturated ammonium chloride. The layers were separated and the organic layer was washed with brine, dried over magnesium sulfate and concentrated in vacua. A large amount of triphenylphosphine oxide precipitated. The residue was triturated with ether and filtered. Washed filter cake with ether and concentrated combined filtrates in vacuo to afford a pale yellow solid which was dissolved in a minimal amount of DCM and loaded onto Biotage Sp4 65i and eluted over a gradient of 10-100% hexanes to ethyl acetate. Obtained 12.3 g of a clear, colorless oil (37.6 mmol, quant.). LRMS: 328 (M+H)+. 1H NMR (DMSO-d6, 400 MHz): delta 8.33 (1 H, s) 7.92 (1 H, d, J=8.0 Hz) 7.31-7.43 (5 H, m) 6.76 (1 H, d, J=8.1 Hz) 6.60 (1 H, s) 5.37 (2 H, s) 4.23 (2 H, q, J=7.1 Hz) 3.90-3.99 (2 H, m) 1,34 (6 H, dt, J=15.8, 7.0 Hz).

Reference： [1]Patent: US2005/187266,2005,A1

2
[ 635712-99-1 ]
[ 16847-90-8 ]
ethyl (2Z)-3-[6-(benzyloxy)pyridin-3-yl]-2-ethoxyacrylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	With N,N,N',N'-tetramethylguanidine; In chloroform; at 20℃; for 20h;Heating / reflux;	To a solution of 6-(benzyloxy) nicotinaldehyde (1. 0 eq., 33. 1 mmol, 7. 05 G) and (1, 2-diethoxy-2-oxoethyl) (triphenyl) phosphonium chloride (2. 0 eq., 66. 2 mmol, 28. 4 g) in chloroform (165 mL, 0. 2 M) was added tetramethylguanidine (3. 0 eq., 99. 3 mmol, 11. 4 G). The flask was capped with a hollow glass stopper and stirred at room temperature overnight. TLC analysis after approximately 18 hours indicated the presence of a small amount of unreacted starting material. The reaction mixture was heated to reflux and TLC reanalyzed after 2 hours. The reaction was quenched with saturated ammonium chloride. The layers were separated and the organic layer was washed with brine, dried over magnesium sulfate and concentrated IN VACUO. A large amount of triphenylphosphine oxide precipitated. The residue was triturated with ether and filtered. Washed filter cake with ether and concentrated combined filtrates in vacuo to afford a pale yellow solid which was dissolved in a minimal amount of DCM and loaded onto Biotage SP4 65i and ELUTED over a gradient of 10-100 % hexanes to ethyl acetate. Obtained 12. 3 G of a clear, colorless oil (37. 6 MMOL, quant.). LRMS : 328 (M+H) *. 'H NMR (DMSO-D6, 400 MHz) ; 8. 33 (1 H, s) 7. 92 (1 H, d, J=8. 0 Hz) 7. 31-7. 43 (5 H, m) 6. 76 (1 H, d, J=8. 1 Hz) 6. 60 (1 H, s) 5. 37 (2 H, s) 4. 23 (2 H, Q, J=7. 1 Hz) 3. 90-3. 99 (2 H, m) 1. 34 (6 H, dt, J=15. 8, 7. 0 HZ)

Reference： [1]Patent: WO2004/92145,2004,A1 .Location in patent: Page 150

3
[ 635712-99-1 ]
[ 75-52-5 ]
[ 936342-38-0 ]

Yield	Reaction Conditions	Operation in experiment
96%	With ammonium acetate; acetic acid; at 110℃; for 2.5h;	Manufacturing Example 12-1-3 2-Benzyloxy-5-((E)-2-nitro-vinyl)-pyridine; To a solution of <strong>[635712-99-1]6-benzyloxy-pyridin-3-carbaldehyde</strong> (4.87 g, 22.8 mmol) described in Manufacturing Example 12-1-2 in acetic acid (30 mL) were added nitromethane (6.96 g, 114 mmol) and ammonium acetate (3.51 g, 45.6 mmol) under nitrogen atmosphere at room temperature, which was stirred for 2.5 hours at 110 C. The reaction mixture was partitioned into water and ethyl acetate. The organic layer was washed with water and saturated aqueous sodium chloride, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under a reduced pressure to obtain the title compound (5.60 g, 96%) as a crude product.1H-NMR Spectrum (DMSO-d6) delta (ppm): 5.43 (2H, s), 7.01 (1H, d, J=8.8 Hz), 7.34-7.47 (5H, m), 8.16 (1H, d, J=13.6 Hz), 8.24 (1H, d, J=13.6 Hz), 8.27 (1H, dd, J=2.4, 8.8 Hz), 8.64 (1H, d, J=2.4 Hz).
96%	With ammonium acetate; acetic acid; at 20 - 110℃; for 2.5h;	To a solution of <strong>[635712-99-1]6-benzyloxy-pyridin-3-carbaldehyde</strong> (4.87 g, 22.8 mmol) described in Manufacturing Example 12-1-2 in acetic acid (30 mL) were added nitromethane (6.96 g, 114 mmol) and ammonium acetate (3.51 g, 45.6 mmol) under nitrogen atmosphere at room temperature, which was stirred for 2.5 hours at 110 C. The reaction mixture was partitioned into water and ethyl acetate. The organic layer was washed with water and saturated aqueous sodium chloride, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under a reduced pressure to obtain the title compound (5.60 g, 96%) as a crude product. 1H-NMR Spectrum (DMSO-d6) delta (ppm): 5.43 (2H, s), 7.01 (1H, d, J=8.8 Hz), 7.34-7.47 (5H, m), 8.16 (1H, d, J=13.6 Hz), 8.24 (1H, d, J=13.6 Hz), 8.27 (1H, dd, J=2.4, 8.8 Hz), 8.64 (1H, d, J=2.4 Hz).

Reference： [1]Patent: US2009/82403,2009,A1 .Location in patent: Page/Page column 66-67
[2]Patent: US2007/105904,2007,A1 .Location in patent: Page/Page column 63

5
N-cyclopropylguanidine hydrochloride [ No CAS ]
[ 635712-99-1 ]
[ 105-56-6 ]
[ 945002-09-5 ]

Yield	Reaction Conditions	Operation in experiment
30%	With potassium carbonate; In ethanol; at 75℃; for 22h;	3-pyridyl-4-benzyloxy-aldehyde (3.00 g, 14.1 mmol), ethylcyanoacetate (1.59 g, 14.1 mmol), N-cyclopropylguanidine.HCl (1.91 g, 14.1 mmol), and potassium carbonate (1.95 g, 14.1 mmol) was stirred in ethanol (70 mL) at 75 0C for 18 hours. The reaction mixture was ? partitioned between ethyl acetate and water. The organic layer was separated and <n="160"/>concentrated to give 5-cyano-4-(3-pyridyl-4-benzyloxy)-2-cyclorhoropylamino-6- oxopyrimidine (1.40 g, 30%). MS m/z calculated for (M + H)+ 360, found 360.

Reference： [1]Patent: WO2007/84560,2007,A2 .Location in patent: Page/Page column 158-159

6
[ 83664-33-9 ]
[ 144-55-8 ]
[ 635712-99-1 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; In tetrahydrofuran; N-methyl-acetamide; hexane;	6-Benzyloxy-pyridine-3-carbaldehyde To a solution of 2-benzyloxy-5-bromo-pyridine (1.64 g, 6.2 mmol) in tetrahydrofuran (25 mL, -78 C.) was added n-butyllithium (2.5 M in hexane, 2.61 mL, 1.05 equiv). After 1 h at -78 C., dimethylformamide (0.97 mL, 2 equiv) was added and the mixture stirred for 30 min. The reaction was quickly poured into a stirred solution of 5% aqueous sodium bicarbonate (50 mL) and extracted with diethyl ether (3*). The ethereal was washed with brine, dried over magnesium sulfate, and concentrated to give 1.16 g (quant.) which was used without purification. Mass spec.: 186.34 (MH)+.

Reference： [1]Patent: US2004/204397,2004,A1

7
[ 635712-99-1 ]
[ 100945-15-1 ]
2-benzyloxycarbonylamino-3-(6-benzyloxy-pyridin-3-yl)-acrylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium tert-butylate; In dichloromethane;	2-Benzyloxycarbonylamino-3-(6-benzyloxy-pyridin-3-yl)-acrylic acid methyl ester To a stirred suspension of potassium tert-butoxide (0.440 g, 1.7 equiv) in methylene chloride (25 mL) at -20 C. was added N-benzyloxycarbonyl-alpha-phosphonoglycine trimethyl ester (1.3 g, 1.7 equiv) in methylene chloride (5 mL). The resulting solution was stirred for 5 min and treated with the 6-benzyloxy-pyridine-3-carbaldehyde (0.49 g, 2.28 mmol) in methylene chloride (5 mL). The reaction was stirred at -20 C. for 1 h, allowed to gradually warm to 0 C., and poured into a separatory funnel containing water and diethyl ether. The reaction was extracted with diethyl ether (2*), washed with brine, dried over magnesium sulfate, and concentrated to give 0.98 g (quant.) as an oil which was used without purification. Mass spec.: 419.32 (MH)+.

Reference： [1]Patent: US2004/204397,2004,A1

8
[ 83664-33-9 ]
[ 68-12-2 ]
[ 635712-99-1 ]

Yield	Reaction Conditions	Operation in experiment
100%		To a solution of [2-BENZYLOXY-5-BROMO-PYRIDINE] (1.64 g, 6.2 mmol) in tetrahydrofuran (25 [ML,-78C)] was added n-butyllithium (2.5 M in hexane, 2.61 mL, 1.05 equiv). After 1 h [AT-78C,] dimethylformamide (0.97 mL, 2 equiv) was added and the mixture stirred for 30 min. The reaction was quickly poured into a stirred solution of 5% aqueous sodium bicarbonate (50 [ML)] and extracted with diethyl ether [(-3X).-THE ETHEREAL-WAS WASHED-WITH BRINE, DNeD-OVER MaGNESIUM~SULFATE, AND] concentrated to give 1.16 g (quant. ) which was used without purification. Mass spec.: 186.34 [(MH)] [+.]
73%		n-Butyl lithium (2. 5M, 95. 9 mmol, 38. 4 mL, 1. 05 eq.) was added dropwise via syringe to a stirred solution OF 2- (BENZYLOXY)-5-BROMOPYRIDINE (91. 3 mmol, 24. 1 G, 1. 0 eq.) in THF (260 mL, c = 0. 35) cooled to-78 C. Upon completion of addition, the solution was allowed to continue stirring at the same low temperature for 1 hour. At this point, NN-dimethylformamide (183 mmol, 13. 4 G, 2. 0 eq.) was added dropwise as a solution in 5 mL THF. Stirring was continued at the same low temperature for a further 30 minutes at which point the reaction was quenched by addition of 5% sodium bicarbonate. The mixture was transferred to a separatory funnel and extracted with ether (3 x 250 mL). The combined organic layers were washed with brine, dried over anhydrous magnesium sulfate and concentrated in vacuo. The resultant yellow oil was purified on a Biotage Sp4 65i over a gradient OF 0-50% hexanes in ethyl acetate to afford the title compound (14. 1 g, 73%). LRMS : 214 (M+H) +. 'H NMR (DMSO-D6, 400 MHz) ; 10. 02 (1 H, s) 8. 86 (1 H, s) 8. 03 (1 H, d, J=9. 3 Hz) 7. 31-7. 43 (5 H, m) 6. 50 (1 H, d, J=9. 3 HZ) 5. 33 (2 H, s)
40%		Manufacturing Example 12-1-2 6-Benzyloxy-pyridin-3-carbaldehyde; To a solution of 2-benzyloxy-5-bromopyridine (15.1 g, 57.0 mmol) described in Manufacturing Example 12-1-1 in anhydrous tetrahydrofuran (250 mL) were added dropwise n-butyl lithium (2.67 M n-hexane solution, 25.6 mL, 68.4 mmol) under nitrogen atmosphere on a dry ice-ethanol bath (-78 C.), which was stirred for 30 minutes at -78 C. N,N-Dimethylformamide (6.60 mL, 85.5 mmol) was then added thereto at -78 C, and stirred for 30 minutes. Water and ethyl acetate were added to the reaction mixture, and the organic layer was separated after stirring for 10 minutes at room temperature. The organic layer was washed with water and saturated aqueous sodium chloride, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under a reduced pressure. The residue was purified by NH silica gel column chromatography (ethyl acetate:heptane=1:7 then 1:5) to obtain the title compound (4.87 g, 40%).1H-NMR Spectrum (CDCl3) delta (ppm): 5.49 (2H, s), 6.89-6.92 (1H, m), 7.34-7.48 (5H, m), 8.07-8.10 (1H, m), 8.64-8.65 (1H, m), 9.97 (1H, s).

40%

To a solution of 2-benzyloxy-5-bromopyridine (15.1 g, 57.0 mmol) described in Manufacturing Example 12-1-1 in anhydrous tetrahydrofuran (250 mL) were added dropwise n-butyl lithium (2.67 M n-hexane solution, 25.6 mL, 68.4 mmol) under nitrogen atmosphere on a dry ice-ethanol bath (-78 C.), which was stirred for 30 minutes at -78 C. N,N-Dimethylformamide (6.60 mL, 85.5 mmol) was then added thereto at -78 C., and stirred for 30 minutes. Water and ethyl acetate were added to the reaction mixture, and the organic layer was separated after stirring for 10 minutes at room temperature. The organic layer was washed with water and saturated aqueous sodium chloride, and dried over anhydrous magnesium sulfate, and the solvent was evaporated under a reduced pressure. The residue was purified by NH silica gel column chromatography (ethyl acetate:heptane=1:7 then 1:5) to obtain the title compound (4.87 g, 40%). 1H-NMR Spectrum (CDCl3) delta (ppm): 5.49 (2H, s), 6.89-6.92 (1H, m), 7.34-7.48 (5H, m), 8.07-8.10 (1H, m), 8.64-8.65 (1H, m), 9.97 (1H, s).

Reference： [1]Patent: WO2003/104236,2003,A1 .Location in patent: Page 169
[2]Polyhedron,2013,vol. 52,p. 755 - 760
[3]Journal of Medicinal Chemistry,2014,vol. 57,p. 2536 - 2548
[4]Patent: WO2004/92145,2004,A1 .Location in patent: Page 149
[5]Patent: US2009/82403,2009,A1 .Location in patent: Page/Page column 66
[6]Patent: US2007/105904,2007,A1 .Location in patent: Page/Page column 63

9
[ 635712-99-1 ]
N-(benzyloxycarbonyl)-α-phosphonoglycine trimethyl ester [ No CAS ]
[ 943145-98-0 ]

Yield	Reaction Conditions	Operation in experiment
100%		To a stirred suspension of potassium tert-butoxide (0.440 g, 1.7 equiv) in methylene chloride (25 mL) at-20C was added N-benzyloxycarbonyl-a- phosphonoglycine trimethyl ester (1.3 g, 1.7 equiv) in methylene chloride (5 mL). The resulting solution was stirred for 5 min and treated with the 6-benzyloxy- pyridine-3-carbaldehyde (0.49 g, 2.28 mmol) in methylene chloride (5 mL). The reaction was stirred at-20C for 1 h, allowed to gradually warm to [0C,] and poured into a separatory funnel containing water and diethyl ether. The reaction was extracted with diethyl ether (2x), washed with brine, dried over magnesium sulfate, and concentrated to give 0.98 g (quant. ) as an oil which was used without purification. Mass spec.: 419.32 [(MH)] [+.]

Reference： [1]Patent: WO2003/104236,2003,A1 .Location in patent: Page 169-170

10
[ 100-51-6 ]
[ 635712-99-1 ]

Reference： [1]Polyhedron,2013,vol. 52,p. 755 - 760

11
[ 624-28-2 ]
[ 635712-99-1 ]

Reference： [1]Polyhedron,2013,vol. 52,p. 755 - 760

12
[ 635712-99-1 ]
C₃₄H₃₄CuF₁₂N₆O₁₀ [ No CAS ]

Reference： [1]Polyhedron,2013,vol. 52,p. 755 - 760

13
[ 635712-99-1 ]
C₃₄H₃₄F₁₂MnN₆O₁₀ [ No CAS ]

Reference： [1]Polyhedron,2013,vol. 52,p. 755 - 760

14
[ 635712-99-1 ]
[ 106984-91-2 ]

Reference： [1]Polyhedron,2013,vol. 52,p. 755 - 760

15
[ 635712-99-1 ]
5-(4',4',5',5'-tetramethylimidazoline-3'-oxide-1'-oxyl)-2(1H)-pyridone [ No CAS ]

Reference： [1]Polyhedron,2013,vol. 52,p. 755 - 760

16
[ 635712-99-1 ]
[ 81290-20-2 ]
[ 1391828-89-9 ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 4483 - 4486

17
[ 635712-99-1 ]
[ 1402148-74-6 ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 4483 - 4486

18
[ 100-39-0 ]
[ 106984-91-2 ]
[ 635712-99-1 ]

Yield	Reaction Conditions	Operation in experiment
88%	With silver carbonate; In acetonitrile; at 20℃;	Benzyl bromide (500 mg, 2.92 mmol) was added to a mixture of 6-hydroxynicotinaldehyde (300 mg, 2.44 mmol), Ag2C03 (1.0 g, 3.66 mmol) and MeCN (15 mL). The mixture was stirred at rt overnight, filtered and concentrated. The residue was partitioned between H2O and EtOAc and the organic layer was washed with H2O, brine, dried over MgSCU and concentrated. The residue was purified by chromatography to give the sub-title compound (455 mg, 2.14 mmol, 88 %).

Reference： [1]Patent: WO2019/53427,2019,A1 .Location in patent: Page/Page column 49

19
[ 635712-99-1 ]
[ 2181-42-2 ]
2-(benzyloxy)-5-(oxiran-2-yl)pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		A solution trimethylsulfonium iodide (495 mg, 2.43 mg) in DMSO (7.5 mL) was added dropwise to a suspension of NaH (prepared from NaH, 101 mg, 2.53 mmol, 60 % in mineral oil by washing with Et20) in THF (7.5 mL) at 0 C. The mixture was stirred at 0 C for 30 min and a solution of <strong>[635712-99-1]6-benzyloxynicotinaldehyde</strong> (450 mg, 2.11 mmol) in THF (3 mL) was added dropwise. The cooling bath was removed and the mixture was stirred at rt for 1 h and poured onto ice. The mixture was extracted with EtOAc and the combined extracts washed with H2O, brine, dried over MgSCU and concentrated to give a quantitative yield of the sub-title compound that was used in the next step without further purification.

Reference： [1]Patent: WO2019/53427,2019,A1 .Location in patent: Page/Page column 49-50

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Technical Information

• Barbier Coupling Reaction • Baylis-Hillman Reaction • Bucherer-Bergs Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nomenclature of Ethers • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Preparation of Ethers • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

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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 :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.6
TPSA :	39.19 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.16

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

Log S (ESOL) :	-2.78
Solubility :	0.352 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.582 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00486 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble

[ CAS No. 635712-99-1 ] 6-(Benzyloxy)nicotinaldehyde

Quality Control of [ 635712-99-1 ]

Related Doc. of [ 635712-99-1 ]

Product Details of [ 635712-99-1 ]

Calculated chemistry of [ 635712-99-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 635712-99-1 ]

Application In Synthesis of [ 635712-99-1 ]

[ 635712-99-1 ] Synthesis Path-Downstream 1~19

Technical Information