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[ CAS No. 66270-97-1 ] {[proInfo.proName]}

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Chemical Structure| 66270-97-1
Chemical Structure| 66270-97-1
Structure of 66270-97-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66270-97-1 ]

CAS No. :66270-97-1 MDL No. :MFCD00009632
Formula : C17H15BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 347.20 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 66270-97-1 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 84.86
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 3.29
Log Po/w (SILICOS-IT) : 4.62
Consensus Log Po/w : 3.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.27
Solubility : 0.0186 mg/ml ; 0.0000535 mol/l
Class : Moderately soluble
Log S (Ali) : -4.28
Solubility : 0.0182 mg/ml ; 0.0000524 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.58
Solubility : 0.0000911 mg/ml ; 0.000000262 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 66270-97-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 66270-97-1 ]

* 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 [ 66270-97-1 ]
  • Downstream synthetic route of [ 66270-97-1 ]

[ 66270-97-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 13737-36-5 ]
  • [ 70-11-1 ]
  • [ 66270-97-1 ]
Reference: [1] Journal of Organic Chemistry, 1978, vol. 43, p. 2845 - 2852
[2] Journal of the American Chemical Society, 1980, vol. 102, # 19, p. 6117 - 6127
  • 2
  • [ 622-47-9 ]
  • [ 66270-97-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 7, p. 2467 - 2472
[2] Journal of Organic Chemistry, 1978, vol. 43, p. 2845 - 2852
  • 3
  • [ 13737-36-5 ]
  • [ 582-24-1 ]
  • [ 66270-97-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1988, vol. 61, # 7, p. 2467 - 2472
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