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[ CAS No. 796883-68-6 ] {[proInfo.proName]}

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Chemical Structure| 796883-68-6
Chemical Structure| 796883-68-6
Structure of 796883-68-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 796883-68-6 ]

CAS No. :796883-68-6 MDL No. :MFCD15209626
Formula : C9H6NNaO2S Boiling Point : -
Linear Structure Formula :- InChI Key :DBXCRJSWFJJURL-UHFFFAOYSA-M
M.W : 215.20 Pubchem ID :47002634
Synonyms :

Calculated chemistry of [ 796883-68-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.22
TPSA : 81.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.52
Log Po/w (XLOGP3) : 2.1
Log Po/w (WLOGP) : 0.59
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : -0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.31 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.0787 mg/ml ; 0.000366 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.382 mg/ml ; 0.00177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 796883-68-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 796883-68-6 ]

* 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 [ 796883-68-6 ]

[ 796883-68-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 108-86-1 ]
  • [ 796883-68-6 ]
  • [ 6265-94-7 ]
YieldReaction ConditionsOperation in experiment
86% With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,3,5-trimethyl-benzene at 140℃; for 10h; Inert atmosphere;
  • 2
  • [ 104-92-7 ]
  • [ 796883-68-6 ]
  • [ 37859-30-6 ]
YieldReaction ConditionsOperation in experiment
61% With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,3,5-trimethyl-benzene at 140℃; for 16h; Inert atmosphere;
  • 3
  • [ 6952-59-6 ]
  • [ 796883-68-6 ]
  • [ 1251919-94-4 ]
YieldReaction ConditionsOperation in experiment
72% With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In 1,3,5-trimethyl-benzene at 140℃; for 16h; Inert atmosphere;
  • 4
  • [ 29182-42-1 ]
  • [ 796883-68-6 ]
YieldReaction ConditionsOperation in experiment
62% With sodium t-butanolate; In ethanol; water; at 60℃; [00391] Intermediate 28: Sodium 2-(1 ,3-benzothiazol-2-yI)acetate[00392] Ethyl 2-(1 ,3-benzothiazol-2-yl)acetate (627pL, 3.O7mmol) was dissolved in EtCH (8mL) and water (58jJL, 3.23mmol) and heated to 60 C. A solution of sodium tert-butoxide (295mg, 3.O7mmol) in EtCH (2mL) was then added dropwise and the reaction was stirred at 60 C overnight. The EtCH was removed in vacuo and the resulting residue triturated with Et2C and dried in the vacoven to yield sodium 2-(1,3-benzothiazol-2-yl)acetate (412mg, 1.91 mmol, 62% yield) as a yellowpowder.1H NMR (DMSC-d6, 400MHz) O/ppm: 7.96 (1H, d, J= 7.4Hz), 7.84 (1H, d, J= 7.4Hz), 7.39 (1H, m),7.32 (1H, m), 3.66 (2H, 5), exchangeable carboxylic acid proton not seen.MS Method 2: RT: 1.24 mi m/z 194.0 [M+H]
  • 5
  • [ 137-07-5 ]
  • [ 796883-68-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 120 °C 2: sodium t-butanolate / ethanol; water / 60 °C
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