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[ CAS No. 73458-39-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73458-39-6
Chemical Structure| 73458-39-6
Structure of 73458-39-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 73458-39-6 ]

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Product Details of [ 73458-39-6 ]

CAS No. :73458-39-6 MDL No. :MFCD00160073
Formula : C7H5N3O2S Boiling Point : -
Linear Structure Formula :- InChI Key :FISVWAMPAATJLP-UHFFFAOYSA-N
M.W : 195.20 Pubchem ID :2754759
Synonyms :

Calculated chemistry of [ 73458-39-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.85
TPSA : 112.97 ?2

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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.84
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 0.16
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : 1.03

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.291 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -4.11
Solubility : 0.015 mg/ml ; 0.0000771 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.97 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 73458-39-6 ]

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

Application In Synthesis of [ 73458-39-6 ]

* 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 [ 73458-39-6 ]

[ 73458-39-6 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 2942-07-6 ]
  • [ 73458-39-6 ]
  • 2
  • [ 769-42-6 ]
  • [ 73458-39-6 ]
  • 1,3-Dimethyl-5-[(5-nitro-benzothiazol-2-yl)-hydrazono]-pyrimidine-2,4,6-trione [ No CAS ]
  • 3
  • [ 1594-56-5 ]
  • [ 73458-39-6 ]
YieldReaction ConditionsOperation in experiment
With thiourea; In N-methyl-acetamide; water; EXAMPLE 4 Preparation of 2-amino-5-nitrobenzothiazole 11.71 g of 2,4-dinitrophenyl thiocyanate are added, over the course of 15 minutes, to a solution of 7.6 g of thiourea in 50 ml of dimethylformamide at 150 C. The mixture is stirred at 150 C. for a further 2 hours, and the product is discharged into 500 ml of water, and the solid is filtered off with suction and washed with water. 11 g of crude 2-amino-5-nitrobenzothiazole are obtained, its identity being confirmed by TLC comparison with authentic material.
  • 4
  • [ 709-72-8 ]
  • [ 73458-39-6 ]
YieldReaction ConditionsOperation in experiment
With bromine; In dichloromethane; at 5℃; General procedure: Substituted phenylthiourea (0.1 mol) was taken in CHCl3 and stirred with a mechanical stirrer and bromine (0.1 mol) was added drop by drop for a period of an hour with continuous stirring. The temperature was maintained <5C. After bromine addition, the stirring was maintained for 4-5 hours. The product obtained was dried, followed by SO2 water treatment and filtered. The filtrate obtained was treated with aq. NH3 in neutral conditions. The obtained precipitate was filtered, dried, and recrystallized from absolute alcohol.
  • 5
  • [ 98-09-9 ]
  • [ 73458-39-6 ]
  • N-(6-nitro-2-benzothiazolyl)benzenesulfonamide [ No CAS ]
  • 6
  • [ 89-52-1 ]
  • [ 73458-39-6 ]
  • [ 103852-52-4 ]
  • 7
  • [ 103-70-8 ]
  • [ 73458-39-6 ]
  • N-(6-nitro-2-benzothiazolyl)-N'-phenylformamidine [ No CAS ]
  • N-phenyl-N',N''-bis(6-nitro-2-benzothiazolyl)triaminomethane [ No CAS ]
  • 8
  • [ 73841-42-6 ]
  • [ 73458-39-6 ]
  • 2-(5-Nitro-benzothiazol-2-ylamino)-1-(1,3,7,9-tetrachloro-phenothiazin-10-yl)-ethanone [ No CAS ]
  • 9
  • [ 126612-94-0 ]
  • [ 73458-39-6 ]
  • [ 126611-62-9 ]
  • 10
  • N-(6-nitro-2-benzothiazolyl)-N'-phenylformamidine [ No CAS ]
  • [ 73458-39-6 ]
  • N-phenyl-N',N''-bis(6-nitro-2-benzothiazolyl)triaminomethane [ No CAS ]
  • 11
  • [ 145150-15-8 ]
  • [ 73458-39-6 ]
  • [ 144065-29-2 ]
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