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[ CAS No. 23012-10-4 ] {[proInfo.proName]}

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Chemical Structure| 23012-10-4
Chemical Structure| 23012-10-4
Structure of 23012-10-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23012-10-4 ]

CAS No. :23012-10-4 MDL No. :MFCD08669512
Formula : C4H5NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZCHCHJQEWYIJDQ-UHFFFAOYSA-N
M.W : 83.09 Pubchem ID :12547675
Synonyms :

Calculated chemistry of [ 23012-10-4 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 21.47
TPSA : 26.03 Ų

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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : -0.47
Log Po/w (SILICOS-IT) : 1.43
Consensus Log Po/w : 0.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.44
Solubility : 3.03 mg/ml ; 0.0365 mol/l
Class : Very soluble
Log S (Ali) : -0.87
Solubility : 11.3 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.51
Solubility : 2.55 mg/ml ; 0.0307 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 23012-10-4 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P280-P305+P351+P338 UN#:2924
Hazard Statements:H225-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 23012-10-4 ]

* 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 [ 23012-10-4 ]

[ 23012-10-4 ] Synthesis Path-Downstream   1~21

  • 1
  • [ 23012-10-4 ]
  • [ 95-92-1 ]
  • [ 13054-44-9 ]
  • 2
  • [ 23012-10-4 ]
  • [ 80-40-0 ]
  • 3-ethyl-2-methyl-oxazolium; toluene-4-sulfonate [ No CAS ]
  • 3
  • [ 23012-17-1 ]
  • [ 23012-10-4 ]
YieldReaction ConditionsOperation in experiment
54% copper(II) oxide; In quinoline; at 200℃; Example 47a 2-Methyl-oxazole <strong>[23012-17-1]2-Methyl-oxazole-4-carboxylic acid</strong> (CAS 23012-10-4, 10.00 g, 78.68 mmol) was dissolved in freshly distilled quinoline (30 mL). Copper (II) oxide (30 mg, catalytic) was added and the reaction vessel was equipped with a distillation apparatus. The reaction mixture was heated at -200 C. until a clear liquid started to distill (head of column at 80-120 C., atmospheric pressure). The crude product (5.63 g) was purified by distillation (oil bath at 115-120 C., head of column at 80 C., atmospheric pressure) to afford 3.50 g (54%) of 2-methyl-oxazole. 1H NMR (400 MHz, CDCl3) delta ppm 2.47 (s, 3H) 7.00 (s, 1H) 7.54 (s, 1H).
  • 4
  • [ 23012-10-4 ]
  • [ 28989-16-4 ]
  • 5
  • N-(endo-2-hydroxybicyclo<2.2.1>hept-5-en-3-endo-yl)acetamide [ No CAS ]
  • [ 23012-10-4 ]
  • 7
  • [ 23012-10-4 ]
  • bis(pyridine)difluoroboron hexafluorophosphate [ No CAS ]
  • C8H10BF2N2O2(1+)*F6P(1-) [ No CAS ]
  • 8
  • [ 23012-10-4 ]
  • [ 882521-65-5 ]
  • [ 882521-99-5 ]
YieldReaction ConditionsOperation in experiment
With potassium acetate;tetrakis(triphenylphosphine) palladium(0); In ISOPROPYLAMIDE; at 200℃; for 0.25h;Microwave; A mixture of <strong>[23012-10-4]2-methyl oxazole</strong> (Heterocycles, 1999, 53, 1167) (0.7 g, 6.6 mmol), 5-chloro-7-pyridin-3-yI- [1 ,2,4]triazolof1 ,5-a]pyridin-2-ylamine, which may be produced as in Example 1 A, (0.42 g, 1.32 mmol), Pd (PPh3)4 (84 mg, 5 mol%), and KOAc (0.84 g, 6.6 mmol) in DMA (6 mL) in a tube was irradiated with microwaves at 200 0C for 15 min. The reaction mixture was then filtered through a pad of Celite, washed repeatedly with MeOH and CHCI3. The filtrate was evaporated and the resulting residue was triturated with CHCI3. The filtrate was evaporated and the resulting residue was triturated with 15 mL of chloroform and 200 mL of hexanes. This crude product was taken up into MeOH/CHCI3 and dried onto silica gel.This material was then purified by column chromatography on silica gel (10-15% MeOH/CHCI3 as eluant) to afford 5-(<strong>[23012-10-4]2-Methyl-oxazol</strong>-5-yl)-7-pyridin-3-yl-[1 ,2,4]triazolo[1 ,5-a]pyridin-2-ylamine as a solid. LCMS (APCI+) 293.
  • 9
  • [ 23012-10-4 ]
  • [ 882522-19-2 ]
  • 7-(6-methoxy-pyridin-3-yl)-5-(2-methyl-oxazol-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium acetate;tetrakis(triphenylphosphine) palladium(0); In ISOPROPYLAMIDE; at 200℃; for 0.25h;Microwave; A mixture of 5-Chloro-7-(6-methoxy-pyridin-3-yl)-[1 ,2,4]triazolo[1 ,5-a]pyridin-2-ylamine, which may be produced similar to Example 1 A but substituting 6-methoxy-pyridine-3-boronic acid for 3-pyridine boronic acid (300 mg, 1.09 mmol), <strong>[23012-10-4]2-methyl-oxazole</strong> (450 mg, 5.4 mmol), [Pd(PPh3)4] (130 mg, 0.11 mmol), KOAc (534 mg, 5.45 mmol) and DMA (4 mL) was microwaved at 200C for 15 min. The cooled mixture was taken up in MeOH/CHCI3, filtered through Celite, and then the filtrate was pre-adsorbed on SiO2. Column chromatography (3 % MeOH/CHCI3) gave a solid which was triturated with a 1 :1 mixture of DCM/hexane. Filtration gave 7-(6-methoxy-pyridin-3-yl)-5-(2-methyl-oxazol-5-yl)-[1 ,2,4]triazolo[1 ,5-a]pyridin-2-ylamine.
  • 10
  • [ 23012-10-4 ]
  • [ 75-77-4 ]
  • [ 1079-66-9 ]
  • [ 275377-93-0 ]
  • 11
  • [ 23012-10-4 ]
  • [ 1066-45-1 ]
  • [ 1375711-23-1 ]
YieldReaction ConditionsOperation in experiment
Example 47b Trimethyl-(2-methyloxazol-5-yl)stannane n-BuLi (2.5M in hexanes, 11.6 mL, 29.1 mmol) was added dropwise over 5 minutes to a solution of <strong>[23012-10-4]2-methyl-oxazole</strong> (Example 47a, 1.86 g, 22.4 mmol) in anhydrous diethyl ether (40 mL) at -78 C. The reaction mixture was stirred for 1 hour at -78 C., then allowed to warm to 0 C. and stirred for 1 hour. The reaction mixture was then cooled to -78 C. and a solution of chlorotrimethylstannane (4.01 g, 20.15 mmol) in anhydrous diethyl ether (20 mL) was added dropwise over 5 minutes. The reaction mixture was stirred for 30 minutes and then allowed to warm to room temperature and stirred overnight. Water (20 mL) was added and the mixture was extracted with ethyl acetate (3*20 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated under reduced pressure to provide trimethyl-(2-methyloxazol-5-yl)stannane which was used in the next step without further purification.
  • 12
  • [ 23012-10-4 ]
  • [ 1214329-07-3 ]
  • [ 1402004-18-5 ]
YieldReaction ConditionsOperation in experiment
18% With potassium carbonate;bis(eta3-allyl-mu-chloropalladium(II)); In 1,4-dioxane; at 100℃; A. Synthesis of methyl 6-methoxy-5-(2-methyl-1,3-oxazol-5-yl)pyridine-2-carboxylate (C37). A mixture of <strong>[23012-10-4]2-methyl-1,3-oxazole</strong> (2.41 g, 29.0 mmol), methyl 5-bromo-6-methoxypyridine-2-carboxylate (C30) (1.51 g, 5.81 mmol), potassium carbonate (finely ground, 2.41 g, 17.4 mmol), and allylpalladium chloride dimer (224 mg, 0.58 mmol) in 1,4-dioxane (11.6 mL) was heated to 100 C. overnight. The mixture was filtered through Celite, and the Celite pad was washed with ethyl acetate followed by ethanol. The combined filtrate and washings were concentrated in vacuo. Purification via silica gel chromatography (Gradient: 10% to 100% ethyl acetate in heptanes) afforded the title compound as a solid. Yield: 267 mg, 1.02 mmol, 18%. 1H NMR (400 MHz, CD3OD) delta 1.42 (t, J=7.1 Hz, 3H), 2.56 (s, 3H), 4.17 (s, 3H), 4.43 (q, J=7.1 Hz, 2H), 7.59 (s, 1H), 7.83 (d, J=7.8 Hz, 1H), 8.17 (d, J=7.7 Hz, 1H).
  • 13
  • [ 23012-10-4 ]
  • [ 849934-94-7 ]
  • [ 1428761-22-1 ]
YieldReaction ConditionsOperation in experiment
42% With tetrakis(triphenylphosphine) palladium(0); potassium acetate; at 90℃; for 16h;Inert atmosphere; A solution of methyl 2-(4-bromo-2-chlorophenyl)acetate (2.12 g, 8.02 mmol, 1 .0 eq), <strong>[23012-10-4]2-<strong>[23012-10-4]methyloxazole</strong></strong> ( 1 .0 g, 1 .5 eq), AcOK ( 1 .1 8 g, 2.0eq), Pd(PPh3)4(463 mg, 0.05 eq) in DMA (20 mL) was stirred at 90 C for 16h under N2. After cooling, water (200 mL) was added to the reaction mixture and extracted with DCM (3x10 mL). The combined organic layers were washed with water, dried over Na2S04, filtered and concentrated. The crude mixture was purifed by silical gel column chromatography (PE:ethyl acetate=10: l ) to afford 158 (900 mg, 42%) as a white solid. ? NMR (400 MHz, CDCl3) ppm: 7.64 (d, J= 2 Hz, 1 H), 7.47 (dd, J= 8 Hz, 2 Hz, 1 H), 7.33 (d, J= 8 Hz, 1 H), 7.21 (s, 1 H), 3.79 (s, 2H), 3.72 (s, 3H), 2.54 (s, 3H).
  • 14
  • [ 23012-10-4 ]
  • 6-bromo-1-(4-methoxybenzyl)-3,3-dimethyl-1,3-dihydroindol-2-one [ No CAS ]
  • 1-(4-methoxy-benzyl)-3,3-dimethyl-6-(2-methyl-oxazol-5-yl)-1,3-dihydro-indol-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With palladium diacetate; potassium carbonate; CyJohnPhos; In 1,4-dioxane; at 110℃; for 16h;Inert atmosphere; A suspension of 6-bromo- 1 -(4-methoxybenzyl)-3 ,3-dimethyl- 1 ,3-dihydro-indol-2-one (1.00 g), 2<strong>[23012-10-4]methyloxazole</strong> (0.50 g) and potassium carbonate (1.15 g) in 1,4-dioxane (10 ml) was flushed with argon, then palladium diacetate (31 mg) and 2-(dicyclohexylphosphino)biphenyl (10 mg) were added and stirring was continued at 110 C for 16 h. The mixture was partitioned between water and EtOAc, the organic layer was dried, evaporated and the residue purified by flash chromatography (silica gel, gradient, 0-50% EtOAc in n-heptane) to give the title compound(0.45 g, 45%) as a yellow liquid. MS (mlz): 363.0 [(M+H)41.
  • 15
  • [ 110-89-4 ]
  • [ 23012-10-4 ]
  • 2-heptyl-2-oxazoline [ No CAS ]
  • [ 333-27-7 ]
  • C156H286N28O27 [ No CAS ]
  • 16
  • [ 110-89-4 ]
  • [ 23012-10-4 ]
  • 2-heptyl-2-oxazoline [ No CAS ]
  • [ 75618-25-6 ]
  • C145H266N26O25 [ No CAS ]
  • 17
  • [ 110-89-4 ]
  • [ 23012-10-4 ]
  • [ 113823-56-6 ]
  • C95H154F17N21O20 [ No CAS ]
  • 18
  • [ 23012-10-4 ]
  • [ 1461-22-9 ]
  • 2-methyl-5-(tributylstannyl)oxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% To a solution of 5-methylfuran-3-carbonitrile (321 mg, 3 mmol) in THF (10 mL)under N2 was dropwise added n-BuLi (1.14 mL, 2.5 M in heptanes, 2.85 mmol) at -78 C.. Thereaction mixture was stirred at -78 C for 0.5 h, followed by the addition of Bu3SnC1 (1.2 g, 3.6mmol). The reaction mixture was stirred at -78 C for 2 h, allowed to stir at RT for another 2 h,and quenched with NH4C1 (10 mL). The reaction mixture was extracted with EA (50 mL x 3) and the combined organic layers were washed with brine (30 mL), dried (Na2SO4) and filtered. The filtrate was concentrated in vacuo to afford 5-methyl-2-(tributylstannyl)furan-3- carbonitrile (1.25 g, crude), which was used in the next step without purifications. LC-MS m/z:420.1 [M+Hj. LCMS: tR= 2.17 min
  • 20
  • [ 23012-10-4 ]
  • 5-bromo-2-methyloxazole [ No CAS ]
  • 21
  • [ 23012-10-4 ]
  • [ 22877-01-6 ]
  • C26H25NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
33% To a solution of compound 3 (0.83 g, 10.0 mmol) in 50 ml of THF are added 5.0 ml of 2.0 M LDA in THF at -78C. After stirring for 30 minutes, a solution of compound 2 (3.0 g, 10.0 mmol) in 30 ml of THF is added. The reaction medium is gradually warmed to room temperature and stirred for 2 hours. The reaction is quenched by adding 400 ml of saturated NH4C1 and the medium is extracted three times with EtOAc. The combined organic phases are washed with water and then concentrated to dryness under vacuum. The crude product is then purified by chromatography on a column of silica gel, eluting with 5/1 PE/EtOAc to give 1.37 g of compound 4 in the form of a white solid in a yield of 33%.
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