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

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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   1~10

  • 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).
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