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[ CAS No. 73101-64-1 ] {[proInfo.proName]}

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Chemical Structure| 73101-64-1
Chemical Structure| 73101-64-1
Structure of 73101-64-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73101-64-1 ]

CAS No. :73101-64-1 MDL No. :MFCD07782146
Formula : C8H6NNaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :QILCHBOPDIODSB-UHFFFAOYSA-M
M.W : 235.19 Pubchem ID :23674934
Synonyms :

Calculated chemistry of [ 73101-64-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.66
TPSA : 91.61 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) : -7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.38
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : 0.52
Consensus Log Po/w : -1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 3.09 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -1.92
Solubility : 2.82 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.496 mg/ml ; 0.00211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.85

Safety of [ 73101-64-1 ]

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

Application In Synthesis of [ 73101-64-1 ]

* 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.

  • Upstream synthesis route of [ 73101-64-1 ]
  • Downstream synthetic route of [ 73101-64-1 ]

[ 73101-64-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 73101-64-1 ]
  • [ 68291-97-4 ]
YieldReaction ConditionsOperation in experiment
75%
Stage #1: at 10 - 40℃; for 2 h;
Stage #2: With oxalyl dichloride In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2 h;
Stage #3: With ammonia In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2 h;
A 500 ml three necked flask, equipped with mechanical stirrer, Dean-Stark trap and condenser, was charged with BIOS-Na monohydrate (20 grams, prepared as described in Reference Example 1 above) and toluene (220 ml). The resulting suspension was heated to reflux so that water was azeotropically distilled during 4 hours. The resulting suspension was cooled under nitrogen atmosphere to 10° C. and DMF (6.4 ml, 1.04 equivalents) was added into the mixture. Oxalyl chloride (10.5 grams, 1.04 equivalents) was added dropwise to the mixture at 10-15° C. during 1 hour and the reaction mixture heated to 40° C. for 1 hour. Ammonia gas (5.5 grams, 4 equivalents) was bubbled into the reaction mixture at 10-18° C. during 2 hours. The resulting precipitate was collected by filtration and slurried in water (80 ml) at ambient temperature for 2 hours. A solid was collected from the slurry by filtration, washed with water and dried under reduced pressure at 50° C. overnight to obtain crude zonisamide (15.6 grams) in 93percent yield, (purity by HPLC: 99.05percent). The crude zonisamide (15.6 grams) was dissolved with heating in a mixture of methanol (150 ml) and water (20 ml) and the solution was thereafter filtered. A portion of the methanol (about 65 ml) was distilled from the filtrate. The residual solution was cooled to ambient temperature and maintained at 10-15° C. for 16 hours. The resulting colorless crystals were collected by filtration, washed with a cool mixture of water and methanol and dried under reduced pressure at 50° C. overnight to obtain pure zonisamide (12.6 grams) in 75percent overall yield (purity by HPLC: 99.94
74.5%
Stage #1: at 10 - 40℃; for 1.5 h;
Stage #2: With oxalyl dichloride In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2 h;
Stage #3: With ammonia In DMF (N,N-dimethyl-formamide); toluene at 10 - 18℃; for 2 h;
A 500 ml three-necked flask, equipped with mechanical stirrer, Dean-Stark trap and condenser, was charged with BIOS-Na monohydrate (20 grams, prepared as described in Reference Example 1 above), toluene (100 ml) and DMF (6.4 ml, 1.04 equivalents). The resulting suspension was heated to 70° C. forming a jelly-like mixture. The resulting jelly-like mixture was heated to reflux so that water was azeotropically distilled during 2 hours. Toluene (100 ml) was added and the reflux with azeotropic distillation continued for 2 hours The suspension was cooled under nitrogen atmosphere to 10° C. Oxalyl chloride (10.5 rams, 1.04 equivalents) was added dropwise to the mixture at 10-15° C. during 1 hour and the reaction mixture was heated to 40° C. for 0.5 hour. Ammonia gas (5.5 grams, 4 equivalents) was then bubbled into the reaction mixture at 10-18° C. during 2 hours. The resulting precipitate was collected by filtration and slurried in water (80 ml) at ambient temperature for 2 hours. A solid was collected from the slurry by filtration, washed with water and dried under reduced pressure at 50° C. overnight to obtain crude zonisamide (14.8 grams) in 88.8percent yield (purity by HPLC: 98.53percent). The crude zonisamide (14.9grams) was dissolved with heating in a mixture of methanol (140 ml) and water (15 ml) and the solution was thereafter filtered. A portion of the methanol (about 60 ml) was distilled from the filtrate. The residual solution was cooled to ambient temperature and maintained at 10-15° C. for 16 hours. The resulting colorless crystals were collected by filtration, washed with a cool mixture of water and methanol and dried under reduced pressure at 50° C. overnight to obtain pure zonisamide (12.5 grams) in 74.5percent overall yield (purity by HPLC: 99.95
Reference: [1] Patent: US2006/9644, 2006, A1, . Location in patent: Page/Page column 10
[2] Patent: US2006/9644, 2006, A1, . Location in patent: Page/Page column 10
[3] Patent: US2005/215796, 2005, A1, . Location in patent: Page/Page column 3
[4] Patent: CN106810507, 2017, A,
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[ 73101-64-1 ]

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