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[ CAS No. 54852-68-5 ] {[proInfo.proName]}

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Chemical Structure| 54852-68-5
Chemical Structure| 54852-68-5
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Product Details of [ 54852-68-5 ]

CAS No. :54852-68-5 MDL No. :MFCD00029750
Formula : C7H6BrClO Boiling Point : -
Linear Structure Formula :- InChI Key :AAIDNHOUZKFBTC-UHFFFAOYSA-N
M.W : 221.48 Pubchem ID :613789
Synonyms :

Calculated chemistry of [ 54852-68-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.14
TPSA : 20.23 Ų

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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.159 mg/ml ; 0.000718 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.832 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0457 mg/ml ; 0.000207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 54852-68-5 ]

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

Application In Synthesis of [ 54852-68-5 ]

* 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 [ 54852-68-5 ]
  • Downstream synthetic route of [ 54852-68-5 ]

[ 54852-68-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1570-64-5 ]
  • [ 54852-68-5 ]
Reference: [1] Monatshefte fur Chemie, 2013, vol. 144, # 2, p. 179 - 181
[2] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 6, p. 1113 - 1118
[3] Chemistry - A European Journal, 2005, vol. 11, # 18, p. 5397 - 5407
  • 2
  • [ 1570-64-5 ]
  • [ 1972-28-7 ]
  • [ 4114-28-7 ]
  • [ 54852-68-5 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 11, p. 1729 - 1733
  • 3
  • [ 1570-64-5 ]
  • [ 2446-83-5 ]
  • [ 19740-72-8 ]
  • [ 54852-68-5 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 11, p. 1729 - 1733
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