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[ CAS No. 96558-73-5 ] {[proInfo.proName]}

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Chemical Structure| 96558-73-5
Chemical Structure| 96558-73-5
Structure of 96558-73-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 96558-73-5 ]

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Product Citations

Product Details of [ 96558-73-5 ]

CAS No. :96558-73-5 MDL No. :MFCD10699543
Formula : C6H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :JHHMLFBYFNAPDZ-UHFFFAOYSA-N
M.W : 206.47 Pubchem ID :11843442
Synonyms :

Calculated chemistry of [ 96558-73-5 ]      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 : 43.56
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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.123 mg/ml ; 0.000594 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.364 mg/ml ; 0.00176 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0635 mg/ml ; 0.000308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 96558-73-5 ]

Signal Word:Warning Class:
Precautionary Statements:P301+P312+P330 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 96558-73-5 ]

* 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 [ 96558-73-5 ]

[ 96558-73-5 ] Synthesis Path-Downstream   1~16

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  • [ 407-25-0 ]
  • [ 908349-50-8 ]
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  • [ 908349-52-0 ]
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  • [ 908349-53-1 ]
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  • (Z)-2-bromo-3-chloro-N-methyl-6-(prop-1-enyl)aniline [ No CAS ]
  • 6
  • [ 96558-73-5 ]
  • (E)-2-bromo-3-chloro-N-methyl-6-(prop-1-enyl)aniline [ No CAS ]
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  • [ 908349-54-2 ]
  • 8
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  • [ 908349-51-9 ]
  • 9
  • [ 56961-26-3 ]
  • [ 96558-73-5 ]
YieldReaction ConditionsOperation in experiment
With diphenyl phosphoryl azide; triethylamine; In toluene; tert-butyl alcohol; at 80 - 100℃; for 20h; Starting from 2-bromo-3-chloro-benzoic acid (500 mg; CAS 56961-26-3) dissolved in 5 ml toluene, was treated with triethylamine (0.3 ml), diphenylphosphorylazide (0.69 ml) and t-butanol (3.6 ml) and heated 2 hrs at 80 C. Additional tert-butanol (3.6 ml) was added and the solution stirred 18 hrs at 100 C. The reaction mixture was evaporated to dryness and chromatographed (silica gel; AcOEt/heptane, 1/19) to yield 2-bromo-3-chloro-phenylamine as a white solid (410 mg). MS: 305/307 (M+H+)+.
  • 10
  • [ 108-42-9 ]
  • [ 21402-26-6 ]
  • [ 823-57-4 ]
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  • [ 863870-78-4 ]
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  • [ 1287791-67-6 ]
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  • [ 159390-33-7 ]
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  • 15
  • [ 1463053-89-5 ]
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YieldReaction ConditionsOperation in experiment
77% With trifluoroacetic acid; In dichloromethane; at 20℃; for 3h; Step B: 2-bromo-3-chloroaniline [0186] To tert-butyl (2-bromo-3-chlorophenyl)carbamate (0.4 g) in DCM (20 mL) was added TFA (10 mL). The reaction mixture was stirred at RT for 3 hours and then concentrated. Water (10 mL) was added to the residue, and the mixture was extracted with DCM (2 x 20 mL). The organic phase was separated, washed with aqueous saturated NaHC03 and saturated NaCl, dried over anhydrous Na2S04, and concentrated to give the title compound as a solid (0.2 g, 77%). 1H NMR (400 MHz, CDC13) delta 7.03-6.99 (IH, m), 6.85- 6.83 (IH, d, J=8.0 Hz), 6.65-6.63 (IH, d, J=8.0 Hz), 4.25 (2H, s).
  • 16
  • [ 811788-14-4 ]
  • [ 96558-73-5 ]
  • methyl 2-(3-((2-bromo-3-chlorophenyl)amino)-3-oxopropyl)-3-chloro-4,6-dihydroxybenzoate [ No CAS ]
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