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[ CAS No. 20197-92-6 ] {[proInfo.proName]}

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Chemical Structure| 20197-92-6
Chemical Structure| 20197-92-6
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Product Details of [ 20197-92-6 ]

CAS No. :20197-92-6 MDL No. :MFCD03426390
Formula : C10H9NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :SHWCMBUPQTWNES-UHFFFAOYSA-N
M.W : 223.18 Pubchem ID :2758423
Synonyms :
Chemical Name :6,7-Dimethoxy-1H-benzo[d][1,3]oxazine-2,4-dione

Calculated chemistry of [ 20197-92-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.09
TPSA : 81.53 ?2

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) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 0.5
Log Po/w (MLOGP) : 0.52
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.55 mg/ml ; 0.00693 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.23 mg/ml ; 0.0055 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.087 mg/ml ; 0.00039 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 20197-92-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20197-92-6 ]

* 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.

  • Downstream synthetic route of [ 20197-92-6 ]

[ 20197-92-6 ] Synthesis Path-Downstream   1~14

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YieldReaction ConditionsOperation in experiment
89% 9.0Og (40.3 mmol) 6,7-Dimethoxy-lH-benzo(d)(l,3)oxazine-2,4-dione were dissolved in 60 ml dried dimethylformamide and cooled to 0 0C. 1.32g (52.3mmol) sodium hydride was added and the solution was stirred for 30 min at room temperature (Argon). After cooling to 0 0C again 7.42 g (3.27 ml, 52.3 mmol) iodomethane was added and stirred at room temperature for 1 h. 300 ml water was added and the residue is filtrated, rinsed with water and ethyl ether. Yield: 8.5 g=89percent Grey powder
59% To a solution of 500 mg (3.06 mmol) of <strong>[20197-92-6]6,7-dimethoxy-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione</strong> (XV), in 6 ml of anhydrous DMF, add under an inert atmosphere 134 mg (3.37 mmol) of 60percent NaH in oil.After 10 minutes at room temperature, add dropwise 219 mul (3.52 mmol) of MeI. Allow to stand at room temperature for 3 hours. Add 40 ml of a water-ice mixture.Filter the precipitate and wash twice with 1 ml of EtOH and 3 ml of Et2O. One obtains 320 mg of the abovenamed product in the form of a white powder. Yield: 59percent. 1H-NMR (CDCl3, 300 MHz): d 3.31 (s, 3H, 1-CH3), 3.82 (s, 3H, OCH3), 3.96 (s, 3H, OCH3), 6.85 (s, 1H Ar), 7.32 (s, 1H Ar).
59% 6,7-dimethoxy-1-methyl-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione, 14a; Under an inert atmosphere, 134 mg (3.37 mmoles) of 60percent NaH in oil were added to a solution of 500 mg (3.06 mmoles) of <strong>[20197-92-6]6,7-dimethoxy-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione</strong> 13a in 6 ml of anhydrous DMF. After 10 min at room temperature, 219 mul (3.52 mmoles) of Mel were added dropwise. The reaction was left at room temperature for 3 h, then 40 ml of a water-ice mixture were added. The precipitate was filtered and washed with 2.x.1 ml of EtOH and 3 ml of Et2O. The reaction produced 320 mg of the above product in the form of a white powder. Yield: 59percent. 1H NMR (CDCl3, 300 MHz): d 3.31 (s, 3H, -CH3), 3.82 (s, 3H, OCH3), 3.96 (s, 3H, OCH3), 6.85 (s, 1H Ar), 7.32 (s, 1H Ar).
  • 14
  • [ 20197-92-6 ]
  • [ 23356-96-9 ]
  • (2-Amino-4,5-dimethoxy-phenyl)-((S)-2-hydroxymethyl-pyrrolidin-1-yl)-methanone [ No CAS ]
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