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[ CAS No. 35511-15-0 ] {[proInfo.proName]}

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Chemical Structure| 35511-15-0
Chemical Structure| 35511-15-0
Structure of 35511-15-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 35511-15-0 ]

CAS No. :35511-15-0 MDL No. :MFCD00071766
Formula : C11H11NO5S Boiling Point : -
Linear Structure Formula :- InChI Key :NGHIOTWSWSQQNT-UHFFFAOYSA-N
M.W : 269.27 Pubchem ID :54676532
Synonyms :
Chemical Name :Methyl 2-methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylate 1,1-dioxide

Calculated chemistry of [ 35511-15-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.79
TPSA : 92.29 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : -0.36
Log Po/w (SILICOS-IT) : -0.08
Consensus Log Po/w : 1.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.109 mg/ml ; 0.000403 mol/l
Class : Soluble
Log S (Ali) : -4.41
Solubility : 0.0106 mg/ml ; 0.0000393 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.07
Solubility : 2.29 mg/ml ; 0.00851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.28

Safety of [ 35511-15-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 35511-15-0 ]

* 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 [ 35511-15-0 ]
  • Downstream synthetic route of [ 35511-15-0 ]

[ 35511-15-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7305-71-7 ]
  • [ 35511-15-0 ]
  • [ 71125-38-7 ]
YieldReaction ConditionsOperation in experiment
88.8% at 25 - 145℃; for 33.5 - 38 h; Industry scale Ortho xylene (1800 L), 18 kg of methyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxalate1,1-dioxide (IV) and 8.6 kg of 2-amino-5-methyl-thiazole were added into a reactor.
The reaction mass was heated to 142 to 145° C. and maintained under reflux maintained for 8 to 9 hours at the same temperature.
During the reflux, 50-55 L of distillate was collected separately for every 1 hour.
The reaction mass was cooled to 130 to 135° c., and 400 liters of ortho xylene was added to the reaction mass, which was then heated to 142 to 145° C. and maintained for 8 to 9 hours at the same temperature.
During the reflux, 50-55 L of distillate was collected separately for every 1 hour.
The reaction mass was cooled to 130 to 135° c., and 400 liters of ortho xylene was added to the reaction mass, which was then heated to 142 to 145° C. and maintained for 8 to 9 hours at the same temperature.
Similarly, During the reflux, 50-55 L of distillate was collected separately for every 1 hour.
The reaction mass was cooled to 130 to 135° c., and 400 liters of ortho xylene was added to the reaction mass, which was then heated to 142 to 145° C. and maintained for 8 to 9 hours at the same temperature.
During the reflux, 50-55 L of distillate was collected separately for every 1 hour.
The reaction mass was then cooled to 25 to 35° C., and stirred for about 11/2-2 hours at the same temperature.
The reaction mass was filtered and the filtered wet solid was washed with acetone thoroughly.
The wet solid was suck dried for 45 to 60 minutes to obtain a technical grade titled compound. (Yield: 16.0 kg, 88.8percent)
Reference: [1] Patent: US2006/25408, 2006, A1, . Location in patent: Page/Page column 2-3
[2] Journal of Medicinal Chemistry, 1997, vol. 40, # 6, p. 980 - 989
  • 2
  • [ 7305-71-7 ]
  • [ 35511-15-0 ]
  • [ 67-56-1 ]
  • [ 71125-38-7 ]
Reference: [1] Patent: WO2006/64298, 2006, A1, . Location in patent: Page 20 - 21
  • 3
  • [ 7305-71-7 ]
  • [ 35511-15-0 ]
  • [ 1145656-36-5 ]
  • [ 71125-38-7 ]
Reference: [1] Organic Process Research and Development, 2009, vol. 13, # 3, p. 567 - 572
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