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[ CAS No. 533-17-5 ] {[proInfo.proName]}

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Chemical Structure| 533-17-5
Chemical Structure| 533-17-5
Structure of 533-17-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 533-17-5 ]

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Product Details of [ 533-17-5 ]

CAS No. :533-17-5 MDL No. :MFCD00045169
Formula : C8H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :KNVQTRVKSOEHPU-UHFFFAOYSA-N
M.W : 169.61 Pubchem ID :10777
Synonyms :

Calculated chemistry of [ 533-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.76
TPSA : 29.1 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.82 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -1.49
Solubility : 5.48 mg/ml ; 0.0323 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.0683 mg/ml ; 0.000403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 533-17-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 533-17-5 ]

* 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.

  • Upstream synthesis route of [ 533-17-5 ]
  • Downstream synthetic route of [ 533-17-5 ]

[ 533-17-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 533-17-5 ]
  • [ 3460-23-9 ]
YieldReaction ConditionsOperation in experiment
90% With hydrogen bromide; Selectfluor In water at 20℃; for 1 h; General procedure: 1a as example: To a stirred suspension of N-(p-tolyl)acetamide 1a (75 mg, 0.5 mmol) and Selectfluor (213 mg, 0.6 mmol) in water (3.0 mL) was added HBr (40percent aqueous, 0.08 mL, 0.55 mmol), and the mixture was stirred for 5 min at room temperature. After 1a was consumed, as indicated by TLC, the reaction mixture was quenched with saturated aqueous Na2S2O3 (2.0 mL) and water (20.0 mL), and extracted with CH2Cl2 (10.0 mL) three times. The residue obtained after evaporation of the solvent was purified by column chromatography on silica gel (petroleum ether–ethyl acetate = 6:1, v/v) to afford N-(2-bromo-4-methylphenyl)acetamide 2a as a white solid (108 mg, 95percent yield).
Reference： [1] Chemistry - A European Journal, 2017, vol. 23, # 5, p. 1044 - 1047
[2] Tetrahedron Letters, 2016, vol. 57, # 48, p. 5390 - 5394
[3] Journal of Chemical Research, Synopses, 1997, # 11, p. 432 - 433
[4] European Journal of Organic Chemistry, 2018, vol. 2018, # 43, p. 5972 - 5979
[5] Gazzetta Chimica Italiana, 1908, vol. 38 II, p. 22
  • 2
  • [ 533-17-5 ]
  • [ 10035-10-6 ]
  • [ 7697-37-2 ]
  • [ 3460-23-9 ]
Reference： [1] Gazzetta Chimica Italiana, 1908, vol. 38 II, p. 22
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