[ CAS No. 23997-94-6 ] {[proInfo.proName]}

Name: 23997-94-6|2-Methylbenzo[d]oxazol-5-ol|98%
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Quality Control of [ 23997-94-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 23997-94-6 ]

Product Details of [ 23997-94-6 ]

CAS No. :	23997-94-6	MDL No. :	MFCD11111705
Formula :	C₈H₇NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWFUDKCJVNWDPI-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	10888073
Synonyms :

Calculated chemistry of [ 23997-94-6 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.0
TPSA :	46.26 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.46 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.593 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.293 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Safety of [ 23997-94-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 23997-94-6 ]

* 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 [ 23997-94-6 ]
Downstream synthetic route of [ 23997-94-6 ]

[ 23997-94-6 ] Synthesis Path-Upstream 1~6

1
[ 23997-94-6 ]
[ 90418-93-2 ]

Reference： [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 47, p. 8918 - 8922

2
[ 24558-42-7 ]
[ 23997-94-6 ]

Yield	Reaction Conditions	Operation in experiment
75.6%	With trichlorophosphate In N,N-dimethyl-formamide at 0 - 10℃; for 1 h;	Compound 2 (20.0 g, 119.7 mmol) was dissolved in DMF (300 mL), cooled to 0° C. POCl₃(20 g, 131.6 mmol) was added dropwise keeping the inner temperature below 10° C. Then the reaction mixture was stirred for another 1 h. H₂O (1 L) was added to the reaction mixture, extracted with EA (300 mL×3). The combined EA was concentrated. The residue was dissolved in MTBE (800 mL), washed with H₂O (200 mL×3). The organic layer was dried over Na₂SO₄, concentrated. The residue was washed with DCM/PE (4:1) (250 mL), afforded compound 3 (13.5 g, 75.6percent).

Reference： [1] Patent: JP2015/214548, 2015, A, . Location in patent: Paragraph 1369; 1371; 1372
[2] Patent: EP2090575, 2009, A1, . Location in patent: Page/Page column 50

3
[ 24558-42-7 ]
[ 23997-94-6 ]

Reference： [1] Synthesis, 1982, vol. No. 1, p. 68 - 69

4
[ 490-78-8 ]
[ 23997-94-6 ]

Reference： [1] Journal of Organic Chemistry, 2015, vol. 80, # 17, p. 8657 - 8667

5
[ 79-24-3 ]
[ 123-31-9 ]
[ 23997-94-6 ]

Reference： [1] RSC Advances, 2015, vol. 5, # 88, p. 71620 - 71626

6
[ 23997-82-2 ]
[ 23997-94-6 ]

Reference： [1] Bulletin de la Societe Chimique de France, 1969, p. 2785 - 2792

[ 23997-94-6 ] Synthesis Path-Downstream 1~25

1
[ 23997-82-2 ]
[ 23997-94-6 ]

Reference： [1]Bulletin de la Societe Chimique de France,1969,p. 2785 - 2792

2
[ 23997-94-6 ]
[ 4091-39-8 ]
3-(2-methyl-benzooxazol-5-yloxy)-butan-2-one [ No CAS ]

Reference： [1]Bulletin de la Societe Chimique de France,1969,p. 3601 - 3607

3
[ 23997-94-6 ]
[ 1210-39-5 ]
2-methyl-7,7-diphenyl-7H-pyrano<3,2-e>benzoxazole [ No CAS ]

Reference： [1]Mendeleev Communications,2015,vol. 25,p. 370 - 371
[2]Journal of the Chemical Society. Perkin transactions I,1994,p. 2591 - 2596

4
[ 24558-42-7 ]
[ 23997-94-6 ]

Reference： [1]Synthesis,1982,vol. No. 1,p. 68 - 69

5
[ 23997-94-6 ]
[ 106-89-8 ]
2-methyl-5-oxiranylmethoxy-benzooxazole [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 973 - 977

6
[ 23997-94-6 ]
[ 124438-51-3 ]
2-methyl-5-{2-[1-(6-methyl-pyridazin-3-yl)-piperidin-4-yl]-ethoxy}-benzooxazole [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2051 - 2055

7
[ 23997-94-6 ]
[ 124438-52-4 ]
2-methyl-5-{2-[1-(6-methyl-pyridazin-3-yl)-piperidin-4-yl]-ethoxy}-benzooxazole [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 2051 - 2055

8
[ 23997-94-6 ]
N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methyl-benzoxazol-5-yloxy)-propyl]-piperazin-1-yl}acetamide [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 973 - 977

9
[ 23997-94-6 ]
[ 106-95-6 ]
[ 869561-91-1 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In DMF (N,N-dimethyl-formamide); acetonitrile; for 6h;	2.58 g of <strong>[23997-94-6]5-hydroxy-2-methylbenzoxazole</strong> (publication: Synthesis, 1982, 68-69) was dissolved in 15 ml of N,N-dimethylformamide and 15 ml of acetonitrile. Thereafter, 2.39 g of potassium carbonate and 1.61 ml of allyl bromide were successively added to the reaction solution. Approximately 6 hours later, water and ethyl acetate were added to the reaction solution, so as to separate an organic layer. The obtained organic layer was washed with water and a saturated sodium chloride solution, and then dried over anhydrous magnesium sulfate. After removing the drying agent by filtration, the organic layer was concentrated under a reduced pressure, and the residue was then purified by silica gel column chromatography (hexane/ethyl acetate), so as to obtain 2.78 g of the subject compound. 1H-NMR (CDCl3) delta (ppm): 2.61 (s, 3H), 4.53-4.58 (m, 2H), 5.26-5.32 (m, 1H), 5.39-5.46 (m, 1H), 6.01-6.12 (m, 1H), 6.90 (dd, J=2.4, 8.8 Hz, 1H), 7.14 (d, J=2.4 Hz, 1H), 7.33 (dd, J=0.4, 8.8 Hz, 1H).

Reference： [1]Patent: US2005/256103,2005,A1 .Location in patent: Page/Page column 59

10
[ 23997-94-6 ]
[ 455-88-9 ]
[ 937263-24-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 50℃; for 16h;	Step F: Preparation of 2-methyl-5-(2-methyl-4-nitrophenoxy)benzo[d]oxazole: 2-Methylbenzo[d]oxazol-5-ol (0.86 g, 5.77 mmol) , 1-fluoro-2-methyl-4-nitrobenzene (0.98 g, 6.34 mmol) and K2CO3 (1.59 g, 11.53 mmol) were combined in DMF and heated to 50 C for 16 hours. The reaction mixture was cooled to room temperature and poured into ice water. The mixture was extracted with ethyl acetate (3 X). The combined organics were washed with brine, dried, and concentrated under reduced pressure. The residue was chromatographed (20% to 40% ethyl acetate in hexanes) to provide the product (0.671 g, 41%) as yellow solid.

Reference： [1]Patent: EP2090575,2009,A1 .Location in patent: Page/Page column 50

11
[ 24558-42-7 ]
[ 23997-94-6 ]

Yield	Reaction Conditions	Operation in experiment
75.6%	With trichlorophosphate; In N,N-dimethyl-formamide; at 0 - 10℃; for 1h;	Compound 2 (20.0 g, 119.7 mmol) was dissolved in DMF (300 mL), cooled to 0 C. POCl3(20 g, 131.6 mmol) was added dropwise keeping the inner temperature below 10 C. Then the reaction mixture was stirred for another 1 h. H2O (1 L) was added to the reaction mixture, extracted with EA (300 mL×3). The combined EA was concentrated. The residue was dissolved in MTBE (800 mL), washed with H2O (200 mL×3). The organic layer was dried over Na2SO4, concentrated. The residue was washed with DCM/PE (4:1) (250 mL), afforded compound 3 (13.5 g, 75.6%).
	With trichlorophosphate; In N,N-dimethyl-formamide; at 0 - 20℃; for 1h;	Step E: Preparation of 2-methylbenzo[d]oxazol-5-ol: To a cooled (0 C) solution of 1-(2,5-dihydroxyphenyl)ethanone oxime (1.0 g, 5.98 mmol) in DMF (30 mL)was added dropwise POCl3 (0.661 mL, 6.58 mmol). After stirring at 0 C for 1 hour and then at room temperature for 2 hours, the mixture was washed with water. The aqueous layer was extracted with methyl acetate and the combined organics were dried and concentrated under reduced pressure to provide the crude product that was used without further purification.

Reference： [1]Patent: JP2015/214548,2015,A .Location in patent: Paragraph 1369; 1371; 1372
[2]Tetrahedron Letters,2018,vol. 59,p. 3934 - 3937
[3]Patent: EP2090575,2009,A1 .Location in patent: Page/Page column 50

12
[ 23997-94-6 ]
[ 94878-41-8 ]
[ 1222555-20-5 ]

Yield	Reaction Conditions	Operation in experiment
10%		To a cooled (0 C) suspension of 2-methyl-1 ,3-benzoxazol-5-ol (Fujita, et al.,Synthesis (1982):62-9) (10.3 g, 68.9 mmol) in anhydrous tetrahydrofuran (150 ml_) was added isopropylmagnesium chloride (34.4 mL, 2.0 M solution in tetrahydrofuran, 68.9 mmol). The reaction mixture was stirred at 0 C for 0.5 h, and 1-benzhydrylindoline- 2,3-dione (18.8 g, 59.9 mmol) and anhydrous dichloromethane (150 ml.) were added. The reaction mixture was heated at reflux for 6 days and was allowed to cool to ambient temperature. The reaction mixture was diluted with a saturated aqueous solution of ammonium chloride (200 ml.) and ethyl acetate (200 mL) and the phases were separated. The aqueous phase was extracted with ethyl acetate (2 x 200 mL) and the combined organic solution was washed with brine (2 x 200 mL), dried over anhydrous sodium sulfate, filtered and concentrated in vacuo. The crude product was purified by column chromatography with hexanes/ethyl acetate (3/1 ), followed by recrystallization from hexanes/ethyl acetate to afford 1-(diphenylmethyl)-3-hydroxy-3- (5-hydroxy-2-methyl-1 ,3-benzoxazol-6-yl)-1 ,3-dihydro-2/-/-indol-2-one (3.10 g, 10%) as an off-white solid: 1H NMR (300 MHz, CDCI3) £8.41 (br s, 1 H), 7.63-7.60 (m, 2H), 7.47-7.32 (m, 10H)1 7.15 (s, 1 H), 7.04-6.96 (m, 1H), 6.96-6.88 (m, 1 H), 6.87 (d, J = 9.0 Hz, 1 H), 6.41 (d, 7.8 Hz, 1 H), 4.58 (br s, 1 H), 2.44 (s, 3H); MS (ES+) m/z 445.2 (M - 17).

Reference： [1]Patent: WO2010/45251,2010,A2 .Location in patent: Page/Page column 147; 148

13
[ 23997-94-6 ]
[ 90418-93-2 ]

Reference： [1]Angewandte Chemie - International Edition,2010,vol. 49,p. 8918 - 8922

14
[ 23997-94-6 ]
[ 124-63-0 ]
C₉H₉NO₄S [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2010,vol. 49,p. 8918 - 8922

15
[ 79-24-3 ]
[ 123-31-9 ]
[ 23997-94-6 ]

Reference： [1]RSC Advances,2015,vol. 5,p. 71620 - 71626

16
[ 490-78-8 ]
[ 23997-94-6 ]

Reference： [1]Journal of Organic Chemistry,2015,vol. 80,p. 8657 - 8667

17
[ 23997-94-6 ]
2-amino-4-[5-(prop-2-en-1-yloxy)pyridin-2-yl]methoxy}phenol [ No CAS ]

Reference： [1]Patent: WO2016/33445,2016,A1

18
[ 23997-94-6 ]
N-(2-hydroxy-5-[5-(prop-2-en-1-yloxy)pyridin-2-yl]methoxy}phenyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide [ No CAS ]

Reference： [1]Patent: WO2016/33445,2016,A1

19
[ 23997-94-6 ]
2-methyl-6-(5-[5-(prop-2-en-1-yloxy)pyridin-2-yl]methoxy}-1,3-benzoxazol-2-yl)-2,3-dihydropyridazin-3-one [ No CAS ]

Reference： [1]Patent: WO2016/33445,2016,A1

20
[ 23997-94-6 ]
6-{5-[(5-hydroxypyridin-2-yl)methoxy]-1,3-benzoxazol-2-yl}-2-methyl-2,3-dihydropyridazin-3-one [ No CAS ]

Reference： [1]Patent: WO2016/33445,2016,A1

21
[ 23997-94-6 ]
[ 66933-07-1 ]
2-methyl-5-[5-(prop-2-en-1-yloxy)pyridin-2-yl]methoxy}-1,3-benzoxazole [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%	With cyanomethylenetributyl-phosphorane; In toluene; at 100℃; for 4h;	j0454j 2-Methyl-1,3-benzoxazol-5-ol (1.4 g, 9.39 mmol) and [5-(prop-2-en-1-yloxy)pyridin- 2-yl]methanol (1.8 g, 10,33 mmol, described in US patent 4,198,416 1978) reference example 3) were suspended in anhydrous toluene (20 mL), eyanomethylenetributylphosphorane (3.69 mL, 14.08 mmol) added and the reaction heated to 100 C for 4 hours under nitrogen. The reaction was cooled to room temperature and the solvent removed in vacua. Trituration with diethyl ether and heptane (1:1, 10 mL) gave the title compound 1.449 g (52% yield) as a purple solid. SH NMR (250 MHz, DM50) 8.31 (d, J = 2.3 Hz, 1H), 7.55 (d, J = 8.9 Hz, 1H), 7.49 (d, J = 8.4 Hz, 1H), 7.43 (dd, J = 8.6, 2.8 Hz, 1H), 7.29 (d, J = 2.5 Hz, IH), 7.00 (dd, J = 8.9, 2.6 Hz, IH), 6.05 (ddt, J = 17.2, 10.5, 5.2 Hz, 1H), 5.42 (dq, I = 17.3, 1.7 Hz, 1H), 5.29 (dq, I = 10.5, 1.4 Hz, 1H), 5.14 (s, 2H), 4.67 Cdt, J = 5.2, 1.4 Hz, 2H), 2.58 Cs, 3H) Tr(METCRI673) = 1.26 mm, (Est) (M+H)t 297.

Reference： [1]Patent: WO2016/33445,2016,A1 .Location in patent: Paragraph 0454

22
[ 23997-94-6 ]
[ 100-97-0 ]
5-hydroxy-2-methylbenzo[d]xazole-4-carbaldehyde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1.1%	With trifluoroacetic acid; at 90℃; for 1h;	Compounds 3 (1.5 g, 10.06 mmol) and HMTA (5.6 g, 40.0 mmol) were added to TFA (100 mL). The mixture was heated to 90 C. for 1 h. After cooled to RT, the reaction mixture was concentrated, purified by prep-HPLC and prep-TLC successively, afforded 5-hydroxy-2-methylbenzo[d]oxazole-4-carbaldehyde (20.0 mg, 1.1%) as yellow solid.

Reference： [1]Patent: JP2015/214548,2015,A .Location in patent: Paragraph 1369; 1373

23
[ 23997-94-6 ]
5-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butoxy)-2-methylbenzo[d]oxazole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 10601 - 10618

24
[ 110-52-1 ]
[ 23997-94-6 ]
C₁₂H₁₄BrNO₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 10601 - 10618

25
[ 23997-94-6 ]
[ 75342-33-5 ]
5-[(5-methoxypyridin-2-yl)methoxy]-2-methyl-1,3-benzoxazole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2020,vol. 63,p. 8608 - 8633

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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

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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
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

[ CAS No. 23997-94-6 ] {[proInfo.proName]}

Quality Control of [ 23997-94-6 ]

Related Doc. of [ 23997-94-6 ]

Product Details of [ 23997-94-6 ]

Calculated chemistry of [ 23997-94-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 23997-94-6 ]

Application In Synthesis of [ 23997-94-6 ]

[ 23997-94-6 ] Synthesis Path-Upstream 1~6

[ 23997-94-6 ] Synthesis Path-Downstream 1~25

Related Functional Groups of [ 23997-94-6 ]

Alcohols

Related Parent Nucleus of [ 23997-94-6 ]

Benzoxazoles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 23997-94-6 ]

Related Parent Nucleus of
[ 23997-94-6 ]