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[ CAS No. 99-29-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99-29-6
Chemical Structure| 99-29-6
Structure of 99-29-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 99-29-6 ]

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Product Details of [ 99-29-6 ]

CAS No. :99-29-6 MDL No. :MFCD00014770
Formula : C6H4BrClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GLUCALKKMFBJEB-UHFFFAOYSA-N
M.W : 251.47 Pubchem ID :66832
Synonyms :

Calculated chemistry of [ 99-29-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.38
TPSA : 71.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0786 mg/ml ; 0.000313 mol/l
Class : Soluble
Log S (Ali) : -4.03
Solubility : 0.0236 mg/ml ; 0.0000938 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.322 mg/ml ; 0.00128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.31

Safety of [ 99-29-6 ]

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 [ 99-29-6 ]

* 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.

  • Upstream synthesis route of [ 99-29-6 ]

[ 99-29-6 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 121-87-9 ]
  • [ 99-29-6 ]
YieldReaction ConditionsOperation in experiment
95% With acetic acid; potassium bromide In water at 30℃; for 1 h; A solution of 345 mg (2 mmol) of 2-chloro-4-nitroaniline,143 mg (1.2 mmol) of potassium bromide was added to 50 ml of three neck The flask was then added with 10 ml of AcOH: H2O = 9: 1 solvent and transferred to a constant temperature magnetic stirring water bath. The control temperature wasThe reaction was stirred at 30 ° C for 1 hour, and 1.8 g (1.8 mmol) of ZnAl-BrO3 - LDHs was slowly added in portions 15 minutes before the reaction. anti- After completion, the reaction solution was extracted with dichloromethane, the organic phases were combined, and two syrups were added to the dichloromethane phase to separate the silica gel(200-300 mesh) and the dichloromethane was distilled off under reduced pressure, and the residue was purified by column chromatography (petroleum ether: ethyl acetate = 10: 1 as Eluent) to give a pure product, 478 mg. The material was a yellow solid in 95percent yield.
Reference： [1] Patent: CN107089919, 2017, A, . Location in patent: Paragraph 0060; 0061; 0061; 0062
[2] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1913, vol. <5> 22 I, p. 823[3] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1914, vol. <5> 23 I, p. 283 Anm.
  • 2
  • [ 13296-94-1 ]
  • [ 99-29-6 ]
Reference： [1] Synthetic Communications, 2012, vol. 42, # 24, p. 3655 - 3663,9
[2] Journal of the Chemical Society, 1902, vol. 81, p. 494
  • 3
  • [ 874-18-0 ]
  • [ 99-29-6 ]
Reference： [1] Journal of the Chemical Society, 1902, vol. 81, p. 494
  • 4
  • [ 861601-22-1 ]
  • [ 99-29-6 ]
Reference： [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1913, vol. <5> 22 II, p. 630
  • 5
  • [ 99-54-7 ]
  • [ 99-29-6 ]
Reference： [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1913, vol. <5> 22 I, p. 823[2] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1914, vol. <5> 23 I, p. 283 Anm.
  • 6
  • [ 861601-22-1 ]
  • [ 7664-41-7 ]
  • [ 99-29-6 ]
Reference： [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1913, vol. <5> 22 II, p. 630
  • 7
  • [ 71757-05-6 ]
  • [ 7664-93-9 ]
  • [ 64-19-7 ]
  • [ 99-29-6 ]
Reference： [1] Journal of the Chemical Society, 1902, vol. 81, p. 808
  • 8
  • [ 874-18-0 ]
  • [ 7697-37-2 ]
  • [ 64-19-7 ]
  • [ 71757-05-6 ]
  • [ 99-29-6 ]
Reference： [1] Journal of the Chemical Society, 1902, vol. 81, p. 494
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