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[ CAS No. 1260664-40-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1260664-40-1
Chemical Structure| 1260664-40-1
Chemical Structure| 1260664-40-1
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Product Details of [ 1260664-40-1 ]

CAS No. :1260664-40-1 MDL No. :MFCD18251180
Formula : C10H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BMRZRLGPOMISSJ-UHFFFAOYSA-N
M.W : 191.18 Pubchem ID :20608135
Synonyms :

Calculated chemistry of [ 1260664-40-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.68
TPSA : 55.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 0.62
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.6
Solubility : 4.79 mg/ml ; 0.0251 mol/l
Class : Very soluble
Log S (Ali) : -1.36
Solubility : 8.38 mg/ml ; 0.0439 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.206 mg/ml ; 0.00108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 1260664-40-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1260664-40-1 ]

* 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 [ 1260664-40-1 ]

[ 1260664-40-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 615-18-9 ]
  • [ 1260664-40-1 ]
  • [ 2379363-22-9 ]
YieldReaction ConditionsOperation in experiment
34% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In chloroform; toluene at 120℃; for 1h; Microwave irradiation; 36-1.2 Step 2: methyl 2-(benzo[d]oxazol-2-yl)-l-oxoisoindoline-4-carboxylate A solution of methyl l-oxoisoindoline-4-carboxylate (192 mg, 1.00 mmol), 2-chloro- l,3-benzoxazole (307 mg, 2.00 mmol), XantPhos (24 mg, 0.04 mmol), Pd(dba)3-chloroform adduct (10 mg, 0.01 mmol), and cesium carbonate (890 mg, 2.73 mmol) in toluene (10 mL) was irradiated for 1 h at 120 °C in the microwave. The resulting solution was cooled to room temperature and then diluted with 20 mL of water. The resulting solution was extracted with 50 mL of ethyl acetate, and the combined organic phases were washed with 50 mL of brine, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. The residue was purified via column chromatography on silica gel (eluting with 50% ethyl acetate-petroleum ether) to afford methyl 2-(benzo[d]oxazol-2-yl)-l-oxoisoindoline-4-carboxylate (105 mg, 34%) as a yellow solid. MS: (ESI, m/z): 309[M+H]+.
  • 2
  • [ 201230-82-2 ]
  • [ 127-09-3 ]
  • [ 337536-15-9 ]
  • methyl 1-oxoisoindoline-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In methanol; at 100℃; for 24h; Carbon monoxide (g, 10 atm) was introduced into a 250-mL pressure tank reactor charged with a solution of 4-bromoisoindolin-l-one (3.0 g, 14.2 mmol), sodium acetate (2.32 g, 28.3 mmol), and Pd(dppf)Cl2 (517 mg, 0.71 mmol) in methanol (150 mL). The resulting solution stirred for 24 h at 100 C and was then cooled to room temperature. The resulting solution was concentrated under vacuum and the residue was diluted with 50 mL of water and extracted with 3x50 mL of ethyl acetate. The combined organic phases were washed with 100 mL of brine, dried over anhydrous sodium sulfate, filtered, and concentrated under vacuum. The residue was purified via column chromatography on silica gel (eluting with ethyl acetate/petroleum ether (1 : 1)) to afford methyl l-oxoisoindoline-4-carboxylate (2.08 g, 77%) as a light brown solid. 1H- NMR (DMSO, 300 MHz) d (ppm): 8.75 (s, 1H), 8.15 (d, J = 7.5Hz, 1H), 7.94 (d, J = 7.5Hz, 1H,), 7.65 (m, 1H ), 4.60 (s, 2H), 3.89 (s, 3H). MS: (ESI, m/z): 192[M +H]+.
  • 3
  • [ 1260664-40-1 ]
  • [ 2379362-35-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; caesium carbonate; tris-(dibenzylideneacetone)dipalladium(0) / toluene; chloroform / 1 h / 120 °C / Microwave irradiation 2.1: hydroxylamine / methanol; tetrahydrofuran; water / 0.08 h / 20 °C 2.2: 2 h / 20 °C
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