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[ CAS No. 16429-44-0 ] {[proInfo.proName]}

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Chemical Structure| 16429-44-0
Chemical Structure| 16429-44-0
Structure of 16429-44-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16429-44-0 ]

CAS No. :16429-44-0 MDL No. :MFCD12028675
Formula : C6H6BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :VLJIODKDXFJLRA-UHFFFAOYSA-N
M.W : 221.48 Pubchem ID :351528
Synonyms :

Calculated chemistry of [ 16429-44-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.96
TPSA : 52.04 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.319 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (Ali) : -2.59
Solubility : 0.563 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.155 mg/ml ; 0.0007 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 16429-44-0 ]

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 [ 16429-44-0 ]

* 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 [ 16429-44-0 ]

[ 16429-44-0 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 75-15-0 ]
  • [ 16429-44-0 ]
  • [ 99757-23-0 ]
  • 2
  • [ 34033-41-5 ]
  • [ 16429-44-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; iron; In methanol; at 8 - 16℃; for 16.0h; General procedure for the synthesis of U2To a stirred solution of Ui in MeOH (100 mL) were added concentrated HC1 (9 mL, 108 mmol, 1 2M) and iron powder (10.0 g, 179 mmol). The reaction mixture was stirred at 8-16C for 16 hours. After reaction was completed, the mixture was filtered. The filtrate was neutralized to pH 8 with NaHCO3 aqueous solution and filtered. The filtrate was extracted with EtOAc (100 mLx2). The combined extracts were washed with brine (200 mL), dried over anhydrous Na2SO4 and concentrated under reduced pressure to afford U2.
  • 5
  • [ 16429-44-0 ]
  • [ 99757-25-2 ]
  • 6
  • [ 16429-44-0 ]
  • 2,3-dihydro-6-bromo-8-chlorothiazolo<3,2-a>benzimidazole [ No CAS ]
  • 7
  • [ 16429-44-0 ]
  • 4H-2,3-dihydro-7-bromo-9-chloro<1,3>thiazino<3,2-a>benzimidazole [ No CAS ]
  • 8
  • [ 16429-44-0 ]
  • [ 99757-24-1 ]
  • 9
  • [ 16429-44-0 ]
  • 3-phenyl-6-bromo-8-chlorothiazolo<3,2-a>benzimidazole [ No CAS ]
  • 10
  • [ 16429-44-0 ]
  • 3-p-tolyl-6-bromo-8-chlorothiazolo<3,2-a>benzimidazole [ No CAS ]
  • 11
  • [ 16429-44-0 ]
  • [ 99757-30-9 ]
  • 12
  • [ 16429-44-0 ]
  • [ 99757-26-3 ]
  • 13
  • [ 16429-44-0 ]
  • [ 530-62-1 ]
  • 6-bromo-4-chloro-1H-benzo[d]imidazol-2(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% In chloroform; at 60℃; for 12.0h;Inert atmosphere; To a solution of <strong>[16429-44-0]5-bromo-3-chlorobenzene-1,2-diamine</strong> (200 mg,0.90 mmol)inchloroform (3 mL)was added di(1H-imidazol-1-yl)methanone (220 mg,1.35 mmol). The mixture was heated to 60 C for 12 h under a nitrogen atmosphere. After cooling the reaction toroom temperature,the white precipitate was filtered off,washed with chloroform (3 mL x 2),and dried in vacuo to give the title compound (170 mg,76%)as a white solid. 1H NMR (400MHz,DMSO-d6)8 11.35 (s,1H),11.05 (s,1H),7.21 (d,J = 1.6 Hz,1H),7. 04 (d,J = 1.6 Hz,1H).
In tetrahydrofuran; for 16.0h;Reflux; General procedure for the synthesis of U3A mixture of U2 (7.2 g, 32.5 mmol) and CDI (6.32 g, 39.0 mmol) in anhydrous THF (100 mL) was refluxed for 16 hours. After cooling to room temperature, the white precipitate was collected by filtration and dried under reduced pressure to afford U3.
  • 14
  • [ 16429-44-0 ]
  • C7H3BrCl2N2 [ No CAS ]
  • 15
  • [ 16429-44-0 ]
  • C11H11BrClN3 [ No CAS ]
  • 16
  • [ 16429-44-0 ]
  • C20H18BrClF3N3O2 [ No CAS ]
  • 17
  • [ 16429-44-0 ]
  • C20H20ClF3N4O2 [ No CAS ]
  • 18
  • [ 875-51-4 ]
  • [ 16429-44-0 ]
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