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[ CAS No. 1542564-70-4 ] {[proInfo.proName]}

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Chemical Structure| 1542564-70-4
Chemical Structure| 1542564-70-4
Structure of 1542564-70-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1542564-70-4 ]

CAS No. :1542564-70-4 MDL No. :MFCD22096517
Formula : C10H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :IZLSEUQDOVQLRO-UHFFFAOYSA-N
M.W : 222.08 Pubchem ID :71721289
Synonyms :

Calculated chemistry of [ 1542564-70-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.41
TPSA : 12.89 Ų

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) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 3.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0206 mg/ml ; 0.0000928 mol/l
Class : Moderately soluble
Log S (Ali) : -3.44
Solubility : 0.08 mg/ml ; 0.00036 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00251 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 1542564-70-4 ]

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 [ 1542564-70-4 ]

* 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 [ 1542564-70-4 ]

[ 1542564-70-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1542564-70-4 ]
  • [ 2417420-28-9 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide for 16h; Reflux; Irradiation; 168 Example 149 General procedure: Synthesis of 4-bromo-7-(bromomethyl)benzo[c][1,2,5]thiadiazole (149A): To a stirred solution of 4-bromo-7-methylbenzo[c][1,2,5]thiadiazole (1.00 g, 4.37 mmol) in benzene (11 ml_) was added NBS (0.932 g, 5.24 mmol) at RT. The reaction mixture was heated to reflux under tungsten light for 16 h. The reaction was cooled to RT, filtered, and concentrated to yield 149A.
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