[ CAS No. 61160-18-7 ] {[proInfo.proName]}

Name: 61160-18-7|3-(Benzyloxy)-2-methylpyridin-4(1H)-one|97%
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SKU: A118868
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Quality Control of [ 61160-18-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 61160-18-7 ]

SDS Specification

Alternatived Products of [ 61160-18-7 ]

Product Details of [ 61160-18-7 ]

CAS No. :	61160-18-7	MDL No. :	MFCD00215656
Formula :	C₁₃H₁₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBKGCSWOAILTET-UHFFFAOYSA-N
M.W :	215.25	Pubchem ID :	2726416
Synonyms :

Calculated chemistry of [ 61160-18-7 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.01
TPSA :	42.09 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.264 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.422 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.99
Solubility :	0.00221 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Safety of [ 61160-18-7 ]

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 [ 61160-18-7 ]

* 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 [ 61160-18-7 ]
Downstream synthetic route of [ 61160-18-7 ]

[ 61160-18-7 ] Synthesis Path-Upstream 1~5

1
[ 61049-69-2 ]
[ 61160-18-7 ]

Yield	Reaction Conditions	Operation in experiment
75%	With ammonia In ethanolHeating / reflux	To a solution of 2 (13.8g, 0.064mol) in ethanol (25mL) was added ammonia solution (5OmL) and refluxed overnight. The solvent was removed under reduced pressure, then taken into water and adjusted to pH 1 with concentrated hydrochloric acid. The aqueous mixture was washed with ethyl acetate (3x) and the pH was adjusted to pH 10 with sodium hydroxide (2M.). The aqueous phase was extracted with chloroform (3?), dried over anhydrous sodium sulfate, filtered, and evaporated under reduced pressure. Re-crystallisation from methanol/diethyl ether gave brown cubic crystals, mp 162-164°C. Yield 75percent. 1H NMR (CDCl3) ? 2.15 (3H, s, CH3), 5.03 (2H, s, CH2Ph), 6.35 (1?, d, J=6.9?z, 5-H), 7.25-7.31 (5?, m, CH2PA), 7.39 (IH, d, J=6.9Hz, 6-/2). C13H13NO2.
75%	With ammonia In ethanolReflux	To a solution of 2 (13.8 g, 0.064 mol) in ethanol (25 mL) was added ammonia solution (50 mL) and refluxed overnight. The solvent was removed under reduced pressure, then taken into water and adjusted to pH 1 with concentrated hydrochloric acid. The aqueous mixture was washed with ethyl acetate (3.x.) and the pH was adjusted to pH 10 with sodium hydroxide (2 M.). The aqueous phase was extracted with chloroform (3.x.), dried over anhydrous sodium sulfate, filtered, and evaporated under reduced pressure. Re-crystallisation from methanol/diethyl ether gave brown cubic crystals, mp 162-164 °C. Yield 75percent. ¹H NMR (CDCl₃) δ 2.15 (3H, s, CH₃), 5.03 (2H, s, CH₂Ph), 6.35 (1H, d, J = 6.9 Hz, 5-H), 7.25-7.31 (5H, m, CH₂Ph), 7.39 (1H, d, J = 6.9 Hz, 6-H); m/z (ESI): 201.1.
64%	With ammonia In ethanol; water at 20℃; Heating / reflux	A clear solution of 3-(benzyloxy)-2-methyl-4H-pyran-4-one (150 g, 0.69 mol), ethanol (300 mL) and ammonium hydroxide (28.0-30.0percent solution, 690 mL, 10.5 mol) in a 2 L 3-necked round bottom flask equipped with a mechanical stirrer was heated to reflux for 5 h. The reaction mixture was allowed to cool to room temperature, and a further 230 mL of ammonium hydroxide (3.5 mol) was added. The resulting solution was heated to reflux for another 3.5 h, then allowed to cool to RT and stirred for overnight. A solid product had separated, and was collected by suction filtration. Thus, 95 g of 3-benzyloxy-2-methyl-1H-pyridin-4-one (64percent yield) was obtained as a first crop. HPLC Method 4 (Example 24), RT=10.7 min, HPLC purity (peak percent area): 99percent at λ=280 nm)). ¹H NMR (DMSO-d₆) δ ppm: 11.3 (br s, 1H), 7.46 (s, 1H), 7.35, (m, 5H), 6.13 (s, 1H), 5.04 (s, 2H), 2.05 (s, 3H); ¹H NMR (DMSO-d₆+D₂O) δ ppm: 7.47 (d, J=7.0 Hz, 1H), 7.39, (m, 5H), 6.20 (d, J=7.0 Hz, 1H), 5.01 (s, 2H), 2.03 (s, 3H).

43%	With sodium hydroxide; ammonia In ethanol; water at 90℃; for 1 h;	2) The compound 2 (162, 2g, 750mmol) was dissolved in ethanol (-187ml), and aqueous ammonia (28percent, 974ml) and a 6N aqueous sodium hydroxide solution (150ml, O00mmol) were added. After the reaction solution was stirred at 90 °C for 1 hour, this was cooled to under ice-cooling, and ammonium chloride (58g, 10S0mmol) was added, To the reaction solution was added chloroform, this was extracted, and the organic layer was washed with an aqueous saturated sodium bicarbonate solution, and dried with anhydrous sodium sulfate. The solvent was distilled off under reduced pressure, isopropyl alcohol and diethyl ether were added to the residue, and precipitated crystals were filtered to obtain 3-benzyloxy-2-methyl- 1H-pyridine-4-one 3 (69.1g, 43percent) as a pale yellow crystal.NMR (DMSO-dfi)δ: 2.05(3H, s), 5.04(2H, a), 6 14(1H, d, J=7 0Hz), 7,31-7.42(5H, m), 7 46(1H, d, J=7.2Hz), 11.29(1H, brs).
2.3 g	With ammonium hydroxide In water; acetonitrile at 80 - 90℃; for 18 h; Sealed tube	To a solution of 3-(benzyloxy)-2-methyl-4H-pyran-4-one (2.3 g) in acetonitirle (5 ml) was added aq.N in seal tube. The reaction mixture was heated at 80-90°C for 18 h. After completion of reaction, the reaction mixture was cooled at RT and diluted with ethyl acetate. The organic layer was separated and further aqueous layer was extracted with 10percent MeOH in DCM. The organic layer was concentrated to afford 2.3 g of desired product. 1H NMR (DMSO-d₆): δ2.0 (s, 3H), 5.0 (s, 2H), 6.20 (s, 1H), 7.20- 7.40 (m, 6H), 11.20 (br s, 1H); MS [M+H]⁺ : 216.13.

Reference： [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 17, p. 2448 - 2458
[2] Journal of Heterocyclic Chemistry, 1992, vol. 29, # 4, p. 1017 - 1019
[3] Tetrahedron, 2001, vol. 57, # 16, p. 3479 - 3486
[4] Patent: WO2006/103463, 2006, A1, . Location in patent: Page/Page column 9; Figure 2
[5] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 3, p. 1285 - 1297
[6] Dalton Transactions, 2012, vol. 41, # 35, p. 10784 - 10791
[7] Dalton Transactions, 2007, # 43, p. 5019 - 5030
[8] Patent: US2008/242706, 2008, A1, . Location in patent: Page/Page column 32
[9] Canadian Journal of Chemistry, 1988, vol. 66, p. 123 - 131
[10] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 24, p. 4371 - 4374
[11] Journal of Medicinal Chemistry, 2006, vol. 49, # 1, p. 43 - 50
[12] Journal of Medicinal Chemistry, 2013, vol. 56, # 3, p. 1124 - 1135
[13] Patent: WO2006/116764, 2006, A1, . Location in patent: Page/Page column 79-80
[14] Journal of Medicinal Chemistry, 1984, vol. 27, # 2, p. 160 - 164
[15] Patent: US5112968, 1992, A,
[16] Patent: EP336369, 1989, A1,
[17] European Journal of Medicinal Chemistry, 2009, vol. 44, # 5, p. 2145 - 2157
[18] Patent: US2006/30619, 2006, A1, . Location in patent: Page/Page column 16; 20-21
[19] Dalton Transactions, 2008, # 45, p. 6364 - 6367
[20] Patent: WO2013/153535, 2013, A1, . Location in patent: Page/Page column 69

2
[ 118-71-8 ]
[ 61160-18-7 ]

Reference： [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 1, p. 43 - 50
[2] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 24, p. 4371 - 4374
[3] Tetrahedron, 2001, vol. 57, # 16, p. 3479 - 3486
[4] Journal of Medicinal Chemistry, 1993, vol. 36, # 17, p. 2448 - 2458
[5] Canadian Journal of Chemistry, 1988, vol. 66, p. 123 - 131
[6] Journal of Medicinal Chemistry, 1984, vol. 27, # 2, p. 160 - 164
[7] Journal of Heterocyclic Chemistry, 1992, vol. 29, # 4, p. 1017 - 1019
[8] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 3, p. 1285 - 1297
[9] Dalton Transactions, 2012, vol. 41, # 35, p. 10784 - 10791
[10] Journal of Medicinal Chemistry, 2013, vol. 56, # 3, p. 1124 - 1135
[11] Patent: WO2013/153535, 2013, A1,
[12] Patent: WO2006/116764, 2006, A1,

3
[ 61049-69-2 ]
[ 61160-18-7 ]

Reference： [1] Patent: US4585780, 1986, A,
[2] Patent: US4650793, 1987, A,

4
[ 100-39-0 ]
[ 61160-18-7 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 3, p. 1285 - 1297
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 3, p. 1124 - 1135
[3] Patent: WO2013/153535, 2013, A1,
[4] Patent: WO2006/116764, 2006, A1,

5
[ 100-44-7 ]
[ 61160-18-7 ]

Reference： [1] Dalton Transactions, 2012, vol. 41, # 35, p. 10784 - 10791

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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
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
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H226	Flammable liquid and vapour
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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
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Health hazards
Code	Phrase
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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

[ CAS No. 61160-18-7 ] {[proInfo.proName]}

Quality Control of [ 61160-18-7 ]

Related Doc. of [ 61160-18-7 ]

Product Details of [ 61160-18-7 ]

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Druglikeness

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Medicinal Chemistry

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[ 61160-18-7 ] Synthesis Path-Upstream 1~5

[ 61160-18-7 ] Synthesis Path-Downstream 1~88

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Dolutegravir Intermediates

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Aryls

Ethers

Ketones

Related Parent Nucleus of [ 61160-18-7 ]

Pyridines

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[ 61160-18-7 ]

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[ 61160-18-7 ]

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[ 61160-18-7 ]