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[ CAS No. 62473-92-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 62473-92-1
Chemical Structure| 62473-92-1
Structure of 62473-92-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 62473-92-1 ]

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Product Details of [ 62473-92-1 ]

CAS No. :62473-92-1 MDL No. :MFCD03789731
Formula : C7H4BrNO3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :CNDPIUXFHSMKMG-UHFFFAOYSA-N
M.W : 262.08 Pubchem ID :10540996
Synonyms :

Calculated chemistry of [ 62473-92-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.42
TPSA : 71.62 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
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) : 0.92
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.402 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.505 mg/ml ; 0.00193 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.107 mg/ml ; 0.000407 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.37

Safety of [ 62473-92-1 ]

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 [ 62473-92-1 ]

* 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.

  • Downstream synthetic route of [ 62473-92-1 ]

[ 62473-92-1 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1000693-05-9 ]
  • [ 62473-92-1 ]
  • [ 1000692-98-7 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 120℃; for 0.166667h;Microwave irradiation; Preparation 54 1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)-N-[4-methyl-3-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-6-yl)phenyl]cyclopropane-1-carboxamide 1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)-N-(4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropanecarboxamide (46 mg, 0.10 mmol), 6-bromo-1,1-dioxo-1,2-dihydro-1lambda6-benzo[d]isothiazol-3-one (26 mg, 0.10 mmol), Pd(dppf)Cl2 (4.0 mg, 0.0050 mmol), 2M Na2CO3 (150 muL, 0.30 mmol), and DMF (1 mL) were combined and heated at 120° C. in the microwave for 10 min. The mixture was filtered and purified by reverse phase preparatory HPLC to give 1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-N-[4-methyl-3-(1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazol-6-yl)phenyl]cyclopropane-1-carboxamide. ESI-MS m/z calc. 512.5, found 513.5 (M+1)+. Retention time 1.93 minutes.
  • 2
  • [ 62473-92-1 ]
  • [ 612537-88-9 ]
  • 3
  • [ 62473-92-1 ]
  • 5-bromo-2-cyano-N-(5-isopropyl-3,4-dimethyl-1,3-thiazol-2(3H)-ylidene)benzenesulfonamide [ No CAS ]
  • 4
  • [ 62473-92-1 ]
  • [ 524707-34-4 ]
  • 5
  • [ 62473-92-1 ]
  • [ 183859-50-9 ]
  • 6
  • [ 62473-92-1 ]
  • [ 183859-73-6 ]
  • 7
  • [ 62473-92-1 ]
  • 7-Bromo-4-hydroxy-1,1-dioxo-1,2-dihydro-1λ6-benzo[e][1,2]thiazine-3-carboxylic acid (3-methyl-4-oxo-2-thioxo-imidazolidin-1-yl)-amide [ No CAS ]
  • 8
  • [ 62473-92-1 ]
  • 7-Bromo-4-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1λ6-benzo[e][1,2]thiazine-3-carboxylic acid (3-methyl-4-oxo-2-thioxo-imidazolidin-1-yl)-amide [ No CAS ]
  • 9
  • [ 62473-92-1 ]
  • 7-Bromo-4-hydroxy-1,1-dioxo-1,2-dihydro-1λ6-benzo[e][1,2]thiazine-3-carboxylic acid (3-allyl-4-oxo-2-thioxo-imidazolidin-1-yl)-amide [ No CAS ]
  • 10
  • [ 62473-92-1 ]
  • 7-Bromo-4-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1λ6-benzo[e][1,2]thiazine-3-carboxylic acid (3-allyl-4-oxo-2-thioxo-imidazolidin-1-yl)-amide [ No CAS ]
  • 11
  • [ 62473-92-1 ]
  • 7-Bromo-4-hydroxy-1,1-dioxo-1,2-dihydro-1λ6-benzo[e][1,2]thiazine-3-carboxylic acid (4-oxo-3-phenyl-2-thioxo-imidazolidin-1-yl)-amide [ No CAS ]
  • 12
  • [ 62473-92-1 ]
  • 7-Bromo-4-hydroxy-1,1-dioxo-1,2-dihydro-1λ6-benzo[e][1,2]thiazine-3-carboxylic acid (3-benzyl-4-oxo-2-thioxo-imidazolidin-1-yl)-amide [ No CAS ]
  • 13
  • [ 62473-92-1 ]
  • 7-Bromo-4-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1λ6-benzo[e][1,2]thiazine-3-carboxylic acid (4-oxo-3-phenyl-2-thioxo-imidazolidin-1-yl)-amide [ No CAS ]
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