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[ CAS No. 64085-52-5 ] {[proInfo.proName]}

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Chemical Structure| 64085-52-5
Chemical Structure| 64085-52-5
Structure of 64085-52-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 64085-52-5 ]

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Product Details of [ 64085-52-5 ]

CAS No. :64085-52-5 MDL No. :MFCD09753734
Formula : C6H5BrIN Boiling Point : No data available
Linear Structure Formula :- InChI Key :KISIGYZVSJKAEK-UHFFFAOYSA-N
M.W : 297.92 Pubchem ID :13803667
Synonyms :

Calculated chemistry of [ 64085-52-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.26
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0466 mg/ml ; 0.000156 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.5 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0441 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.16

Safety of [ 64085-52-5 ]

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

Application In Synthesis of [ 64085-52-5 ]

* 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 [ 64085-52-5 ]

[ 64085-52-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 89226-13-1 ]
  • [ 64085-52-5 ]
  • tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% CuO (1 g, 12.6 mmol) was added to a stirred solution of 5-bromo-2-iodo-aniline (2.5 g, 8.30mmol) and tert-butyl N-(2-amino-2-thioxo-ethyl)carbamate (2 g, 10.9 mmol) in DMF (15 mL)at RT and the reaction mixture was purged with argon for 15 mm. Then dppf (929 mg, 1.60mmol) and Pd2(dba)3 (768 mg, 0.8 mmol) were added to the reaction mixture and degassedwith argon for further 5 mm. The reaction mixture was stirred in a sealed tube at 70°C for 4 h and filtered through celite pad which was washed with EtOAc (50 mL). The filtrate was washed with water (2x30 mL) and concentrated under reduced pressure. The crude compound was purified by flash chromatography eluting with 20percent EtOAc in petroleum ether affording an offwhite solid (2 g, 7 1percent). M/z 343.0 (M+H).
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