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[ CAS No. 16582-59-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16582-59-5
Chemical Structure| 16582-59-5
Structure of 16582-59-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16582-59-5 ]

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Product Details of [ 16582-59-5 ]

CAS No. :16582-59-5 MDL No. :MFCD01123002
Formula : C7H4Cl2N2S Boiling Point : -
Linear Structure Formula :- InChI Key :UZGRZSHGRZYCQV-UHFFFAOYSA-N
M.W : 219.09 Pubchem ID :112722
Synonyms :

Calculated chemistry of [ 16582-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.04
TPSA : 67.15 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 3.35
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.03 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (Ali) : -4.44
Solubility : 0.008 mg/ml ; 0.0000365 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0309 mg/ml ; 0.000141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 16582-59-5 ]

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

Application In Synthesis of [ 16582-59-5 ]

* 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 [ 16582-59-5 ]

[ 16582-59-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 540-72-7 ]
  • [ 554-00-7 ]
  • [ 16582-59-5 ]
  • 2
  • [ 16582-59-5 ]
  • [ 73841-42-6 ]
  • 2-(4,6-Dichloro-benzothiazol-2-ylamino)-1-(1,3,7,9-tetrachloro-phenothiazin-10-yl)-ethanone [ No CAS ]
  • 3
  • [ 16582-59-5 ]
  • [ 87-13-8 ]
  • [ 21418-30-4 ]
  • 5
  • [ 16582-59-5 ]
  • [ 70-23-5 ]
  • 5,7-Dichloro-benzo[d]imidazo[2,1-b]thiazole-2-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Listed below are some typical examples of said 2-aminobenzothiazole compounds: ... 2-amino-6-iodobenzothiazole 2-amino-6-cyanobenzothiazole 2-amino-6-thiocyanobenzothiazole 2-amino-6-methylbenzothiazole 2-amino-4,6-dichlorobenzothiazole 2-amino-4,6-dibromobenzothiazole 2-amino-5,6-dichlorobenzothiazole 2-amino-5,6-dibromobenzothiazole ...
  • 7
  • [ 16582-59-5 ]
  • [ 202074-35-9 ]
  • (Z)-4-(4,6-Dichloro-benzothiazol-2-ylamino)-1,1,1-trifluoro-but-3-en-2-one [ No CAS ]
  • (E)-4-(4,6-Dichloro-benzothiazol-2-ylamino)-1,1,1-trifluoro-but-3-en-2-one [ No CAS ]
  • 8
  • [ 16582-59-5 ]
  • [ 329915-02-8 ]
  • (Z)-4-(4,6-Dichloro-benzothiazol-2-ylamino)-1,1,1-trifluoro-but-3-en-2-one [ No CAS ]
  • (E)-4-(4,6-Dichloro-benzothiazol-2-ylamino)-1,1,1-trifluoro-but-3-en-2-one [ No CAS ]
  • 9
  • [ 16582-59-5 ]
  • [ 141523-95-7 ]
  • 10
  • [ 554-00-7 ]
  • [ 16582-59-5 ]
YieldReaction ConditionsOperation in experiment
With bromine; In acetic acid; 2-Amino-4,6-dichlorobenzothiazole 197 g (1.23 mol) of bromine were slowly added dropwise, while cooling with ice, to a solution of 200 g (1.23 mol) of 2,4-dichloroaniline and 200 g (2.46 mol) of sodium thiocyanate in 1.5 1 of glacial acetic acid. Stirring was carried out for 16 hours at about 20 C., after which the solid was separated off and washed with 10% strength sodium hydroxide solution and water. Yield: 205 g. 1 H-NMR (270 MHz; in d6 -dimethyl sulfoxide): delta [ppm]=7.39 (d,1H), 7.80 (d,1H), 8.00 (s,2H).
  • 11
  • [ 16582-59-5 ]
  • [ 624-92-0 ]
  • [ 500862-38-4 ]
YieldReaction ConditionsOperation in experiment
With tert.-butylnitrite; In 1,2-dichloro-ethane; 4,6-Dichloro-2-(methylthio)benzothiazole 43.7 g (0.47 mol) of dimethyl disulfide and 154.5 g (1.5 mol) of tert-butyl nitrite were added to a solution of 34 g (0.16 mol) of <strong>[16582-59-5]2-amino-4,6-dichlorobenzothiazole</strong> in 1 liter of 1,2-dichloroethane. Stirring was carried out for 16 hours, followed by washing with water and 10% strength sodium hydroxide solution, drying over magnesium sulfate and evaporating down. Yield: 34 g; mp.: 108 to 110 C.
  • 12
  • [ 16582-59-5 ]
  • 2-bromo-4,6-dichlorobenzothiazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tert.-butylnitrite; sodium bromide;copper(I) bromide; In acetonitrile; 2-Bromo-4,6-dichlorobenzothiazole 35 g (0.24 mol) of copper(I) bromide and 126 g (1.23 mol) of sodium bromide were added to a solution of 27 g (0.12 mol) of <strong>[16582-59-5]2-amino-4,6-dichlorobenzothiazole</strong> in 0.5 1 of acetonitrile, and 16.5 g (0.16 mol) of tert-butyl nitrite were then added dropwise. Stirring was carried out for 16 hours, after which the reaction mixture was acidified with 10% strength hydrochloric acid. The product was then extracted with methyl tert-butyl ether. The organic phase was washed with water, dried over magnesium sulfate and finally evaporated down. Purification of the crude product was carried out by means of column chromatography over silica gel (eluent: 1:1 cyclohexane/ethyl acetate). Yield: 9.1 g. 1 H-NMR (250 MHz; in d6 -dimethyl sulfoxide): delta [ppm]=7.78 (d,1H), 8.24 (d,1H).
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