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[ CAS No. 269066-75-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 269066-75-3
Chemical Structure| 269066-75-3
Chemical Structure| 269066-75-3
Structure of 269066-75-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 269066-75-3 ]

CAS No. :269066-75-3 MDL No. :MFCD17012542
Formula : C11H7BrO Boiling Point : -
Linear Structure Formula :- InChI Key :XJIPTTLNJAQLLR-UHFFFAOYSA-N
M.W : 235.08 Pubchem ID :11447672
Synonyms :

Calculated chemistry of [ 269066-75-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.04
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.79
Consensus Log Po/w : 3.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.9
Solubility : 0.0297 mg/ml ; 0.000126 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.101 mg/ml ; 0.000431 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.88
Solubility : 0.00309 mg/ml ; 0.0000132 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 269066-75-3 ]

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

Application In Synthesis of [ 269066-75-3 ]

* 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 [ 269066-75-3 ]
  • Downstream synthetic route of [ 269066-75-3 ]

[ 269066-75-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 112631-07-9 ]
  • [ 269066-75-3 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 9, p. 2802 - 2805
[2] Beilstein Journal of Organic Chemistry, 2009, vol. 5,
[3] Tetrahedron Letters, 2010, vol. 51, # 42, p. 5604 - 5608
[4] Applied Organometallic Chemistry, 2013, vol. 27, # 4, p. 224 - 227
[5] Synthetic Communications, 2016, vol. 46, # 5, p. 452 - 459
  • 2
  • [ 2472-13-1 ]
  • [ 144-55-8 ]
  • [ 112631-07-9 ]
  • [ 269066-75-3 ]
Reference: [1] Patent: US6140328, 2000, A,
  • 3
  • [ 66-77-3 ]
  • [ 269066-75-3 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 10, p. 2819 - 2828
  • 4
  • [ 530-93-8 ]
  • [ 269066-75-3 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 9, p. 2802 - 2805
[2] Journal of Materials Chemistry, 2012, vol. 22, # 42, p. 22550 - 22557,8
[3] Applied Organometallic Chemistry, 2013, vol. 27, # 4, p. 224 - 227
  • 5
  • [ 530-93-8 ]
  • [ 68-12-2 ]
  • [ 269066-75-3 ]
Reference: [1] Synlett, 2010, # 10, p. 1463 - 1468
  • 6
  • [ 136156-72-4 ]
  • [ 68-12-2 ]
  • [ 269066-75-3 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 7, p. 1221 - 1224
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