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[ CAS No. 855282-75-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 855282-75-6
Chemical Structure| 855282-75-6
Chemical Structure| 855282-75-6
Structure of 855282-75-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 855282-75-6 ]

CAS No. :855282-75-6 MDL No. :MFCD12828029
Formula : C7H3ClINS Boiling Point : -
Linear Structure Formula :- InChI Key :PPWBFTWXPHUOSB-UHFFFAOYSA-N
M.W : 295.53 Pubchem ID :59426412
Synonyms :

Calculated chemistry of [ 855282-75-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.35
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 4.75
Consensus Log Po/w : 3.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.79
Solubility : 0.00478 mg/ml ; 0.0000162 mol/l
Class : Moderately soluble
Log S (Ali) : -4.56
Solubility : 0.00823 mg/ml ; 0.0000278 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.53
Solubility : 0.00878 mg/ml ; 0.0000297 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 855282-75-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301-H311-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 855282-75-6 ]

* 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 [ 855282-75-6 ]

[ 855282-75-6 ] Synthesis Path-Downstream   1~22

  • 1
  • [ 95-24-9 ]
  • [ 855282-75-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; steam; sodium nitrite aufeinanderfolgendes Behandeln;
  • 2
  • [ 855282-75-6 ]
  • [ 106-47-8 ]
  • N-(4-chlorophenyl)-6-iodobenzo[d]thiazol-2-amine [ No CAS ]
  • 3
  • [ 855282-75-6 ]
  • [ 873-74-5 ]
  • 4-(6-iodo-benzothiazol-2-ylamino)-benzonitrile [ No CAS ]
  • 5
  • [ 18879-80-6 ]
  • [ 855282-75-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: bromine; CHCl3 2: NaNO2; aqueous HCl; steam / aufeinanderfolgendes Behandeln
  • 6
  • [ 855282-75-6 ]
  • [ 1223510-84-6 ]
YieldReaction ConditionsOperation in experiment
50% With acetyl chloride; sodium iodide In chloroform at 20℃; for 0.166667h;
  • 7
  • [ 54420-94-9 ]
  • [ 855282-75-6 ]
YieldReaction ConditionsOperation in experiment
66% With sulfuryl dichloride In dichloromethane at 20℃; for 4h; Inert atmosphere;
  • 8
  • [ 855282-75-6 ]
  • [ 1820-80-0 ]
  • [ 1355240-91-3 ]
YieldReaction ConditionsOperation in experiment
4% With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 1.33333h; Microwave irradiation; 1 -(6-lodobenzothiazol-2-y.)-1 H-pyrazoi-3-yiamine 3A mixture of 2-chioro-6-iodobenzothiazole (190 mg, 0.64 mmol), 3-amino pyrazole (53 mg, 1.0 mmol) and K2C03 (178 mg, 1 .0 mmol) in DMF (0.86 mL) was stirred at 120 for 20 minutes under microwave heating. Then additional 3-amino pyrazole (53 mg, 1.0 mmoi) and K2C03 (356 mg, 2.0 mmol) were added and sirring under microwave conditions was continued for one hour. The reaction mixture was poured into water, the precipitate was filtered off, washed with water and purified by chromatography on silica gel to give 8.6 mg (4%) of compound 3.1H UMR (300 MHz, DMSO-cfe) δ = 5.76 (s, 2 H), 5.97 (d, 1 H), 7.55 (d, 1 H), 7.73 (d, 1 H), 8.26 (d, 1 H), 8.39 (s, 1 H) ppm. LC/ S ES+ m/z 343,08 (M+1 ).
  • 10
  • 6-iodobenzo[d]thiazol-2(3H)-one [ No CAS ]
  • [ 855282-75-6 ]
YieldReaction ConditionsOperation in experiment
88% With trichlorophosphate for 36h; Inert atmosphere; Reflux;
9.33 g With trichlorophosphate for 36h; Reflux; Inert atmosphere;
  • 11
  • [ 615-20-3 ]
  • [ 855282-75-6 ]
  • 2-chloro-4,7-diiodobenzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
42% With potassium permanganate; sulfuric acid; iodine at 0 - 20℃; for 1.16667h;
  • 12
  • [ 934-34-9 ]
  • [ 855282-75-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-iodo-succinimide; sulfuric acid / water / 3 h / 0 - 20 °C 2: trichlorophosphate / 36 h / Inert atmosphere; Reflux
Multi-step reaction with 2 steps 1: N-iodo-succinimide; sulfuric acid / water / 3 h / 0 - 20 °C 2: trichlorophosphate / 36 h / Reflux; Inert atmosphere
  • 13
  • [ 855282-75-6 ]
  • 6-[4-(N,N-diphenylamino)phenyl]benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / toluene; water; ethanol / 12 h / Inert atmosphere; Reflux
  • 14
  • [ 855282-75-6 ]
  • 6-{4-[N,N-bis(4-methoxyphenyl)amino]phenyl}benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / toluene; water; ethanol / 30 h / Inert atmosphere; Reflux
  • 15
  • [ 855282-75-6 ]
  • [ 1338574-32-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere
  • 16
  • [ 855282-75-6 ]
  • 6-{4-[N,N-bis(4-methoxyphenyl)amino]phenylethynyl}benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere
  • 17
  • [ 855282-75-6 ]
  • (E)-6-[4-(N,N-diphenylamino)phenylethenyl]benzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: benzo[1,3,2]dioxaborole / tetrahydrofuran / 3.5 h / Inert atmosphere; Reflux 2.2: 0.5 h / 20 °C / Inert atmosphere 2.3: 20 h / Reflux; Inert atmosphere
  • 18
  • [ 855282-75-6 ]
  • 6,6’-bis[4-(N,N-diphenylamino)phenyl]-2,2’-bibenzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / toluene; water; ethanol / 12 h / Inert atmosphere; Reflux 3: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux
  • 19
  • [ 855282-75-6 ]
  • 6,6’-bis{4-[N,N-bis(4-methoxyphenyl)amino]phenyl}-2,2’-bibenzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / toluene; water; ethanol / 30 h / Inert atmosphere; Reflux 3: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux
  • 20
  • [ 855282-75-6 ]
  • 6,6’-bis[4-(N,N-diphenylamino)phenylethynyl]-2,2’-bibenzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere 3.1: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux
  • 21
  • [ 855282-75-6 ]
  • 6,6’-bis{4-[N,N-bis(4-methoxyphenyl)amino]phenylethynyl}-2,2’-bibenzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 0.25 h / 20 °C / Inert atmosphere 2.2: 20 °C / Inert atmosphere 3.1: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux
  • 22
  • [ 855282-75-6 ]
  • C54H38N4S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hypophosphorous acid; potassium iodide; acetic acid / 0.75 h / 80 °C 2.1: benzo[1,3,2]dioxaborole / tetrahydrofuran / 3.5 h / Inert atmosphere; Reflux 2.2: 0.5 h / 20 °C / Inert atmosphere 2.3: 20 h / Reflux; Inert atmosphere 3.1: copper diacetate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux
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