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[ CAS No. 10328-92-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10328-92-4
Chemical Structure| 10328-92-4
Chemical Structure| 10328-92-4
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Product Details of [ 10328-92-4 ]

CAS No. :10328-92-4 MDL No. :MFCD00006815
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :KJMRWDHBVCNLTQ-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :25160
Synonyms :
NMIA
Chemical Name :1-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione

Calculated chemistry of [ 10328-92-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.01
TPSA : 52.21 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.88
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.54 mg/ml ; 0.00867 mol/l
Class : Soluble
Log S (Ali) : -1.56
Solubility : 4.87 mg/ml ; 0.0275 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.349 mg/ml ; 0.00197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.67

Safety of [ 10328-92-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10328-92-4 ]

* 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.

  • Upstream synthesis route of [ 10328-92-4 ]
  • Downstream synthetic route of [ 10328-92-4 ]

[ 10328-92-4 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 10328-92-4 ]
  • [ 604-50-2 ]
Reference: [1] Organic Mass Spectrometry, 1988, vol. 23, p. 816 - 820
  • 2
  • [ 3162-29-6 ]
  • [ 10328-92-4 ]
  • [ 485-61-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, p. 727 - 731
  • 3
  • [ 64-17-5 ]
  • [ 10328-92-4 ]
  • [ 35472-56-1 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 42, p. 17490 - 17493,4
  • 4
  • [ 10328-92-4 ]
  • [ 122-51-0 ]
  • [ 35472-56-1 ]
Reference: [1] Organic Letters, 2018,
  • 5
  • [ 64-17-5 ]
  • [ 201230-82-2 ]
  • [ 100-61-8 ]
  • [ 35472-56-1 ]
  • [ 10328-92-4 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263
  • 6
  • [ 62-53-3 ]
  • [ 35472-56-1 ]
  • [ 10328-92-4 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263
  • 7
  • [ 3422-01-3 ]
  • [ 35472-56-1 ]
  • [ 10328-92-4 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263
  • 8
  • [ 28131-24-0 ]
  • [ 35472-56-1 ]
  • [ 10328-92-4 ]
Reference: [1] Journal of Organic Chemistry, 2015, vol. 80, # 2, p. 1258 - 1263
  • 9
  • [ 4214-38-4 ]
  • [ 10328-92-4 ]
  • [ 35472-56-1 ]
  • [ 81235-51-0 ]
Reference: [1] Synlett, 2007, # 8, p. 1269 - 1273
  • 10
  • [ 10328-92-4 ]
  • [ 29055-08-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 24, p. 6304 - 6307
[2] Tetrahedron Letters, 2002, vol. 43, # 7, p. 1171 - 1174
[3] Journal of Heterocyclic Chemistry, 1986, vol. 23, # 1, p. 223 - 224
  • 11
  • [ 10328-92-4 ]
  • [ 81290-20-2 ]
  • [ 202270-41-5 ]
  • [ 168704-83-4 ]
YieldReaction ConditionsOperation in experiment
87% With potassium fluoride; tetrabutylammomium bromide In N,N-dimethyl-formamide at 0 - 20℃; Inert atmosphere General procedure: To a solution of the corresponding 1-alkyl-2H-3,1-benzoxazine-2,4(1H)-dione (N-alkylisatoic anhydride) 1a–d (10 mmol), KF (174 mg, 3 mmol) and TBAB (967 mg, 3 mmol) in dry DMF (20 ml) was added trimethyl(trifluoromethyl)silane (1.85 g, 13 mmol) dropwise at 0 8C under argon. After completion of addition, the reaction mixture was allowed to warm to rt and stirred for 5 h. The reaction was quenched with 5percent aq HCl solution (10 ml) at 0 8C, allowed to warm to rt, and stirred for 0.5 h. To the reaction mixture was added 10percent aq Na2CO3 solution (50 ml) with vigorous stirring, and stirring was continued for 1 h at rt. The resulting emulsion was extracted with hexanes (60 ml 3). The organic layer was separated, washed with brine (30 ml 2), dried over anhydrous MgSO4, and concentrated under reduced pressure.
Reference: [1] Journal of Fluorine Chemistry, 2012, vol. 143, p. 272 - 280,9
  • 12
  • [ 10328-92-4 ]
  • [ 81290-20-2 ]
  • [ 202270-41-5 ]
YieldReaction ConditionsOperation in experiment
61% With tetrabutyl ammonium fluoride In tetrahydrofuran at 0 - 20℃; for 20 h; Inert atmosphere To a solution of 1-methyl-2H-3,1-benzoxazine-2,4(1H)-dione 1a (0.61 g, 3.45 mmol) and trimethyl(trifluoromethyl)silane (638 mg, 4.49 mmol) in dry THF (15 ml) was added TBAF (1M in THF; 0.52 ml, 0.52 mmol) dropwise at 0 8C under argon. After completion of addition, the reaction mixture was allowed to warm to rt and stirred for 24 h. The reaction was quenched with 5percent aq HCl solution (10 ml) at 0 8C, allowed to warm to rt, and stirred 0.5 h.To the reaction mixture was added 10percent aq Na2CO3 solution (50 ml) under vigorous stirring, and stirring was continued for 1 h at rt. The resulting solution was extracted with hexanes (60 ml 3). The organic layer was washed with brine (30 ml 2), dried over anhydrous MgSO4, and concentrated under reduced pressure
Reference: [1] Journal of Fluorine Chemistry, 2012, vol. 143, p. 272 - 280,9
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