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[ CAS No. 32864-29-2 ]

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3d Animation Molecule Structure of 32864-29-2
Chemical Structure| 32864-29-2
Chemical Structure| 32864-29-2
Structure of 32864-29-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32864-29-2 ]

CAS No. :32864-29-2 MDL No. :MFCD04114131
Formula : C11H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :BCKWPWFSMVGPRC-UHFFFAOYSA-N
M.W :234.09 Pubchem ID :2762805
Synonyms :

Calculated chemistry of [ 32864-29-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.37
TPSA : 12.89 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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.7
Consensus Log Po/w : 3.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.018 mg/ml ; 0.000077 mol/l
Class : Moderately soluble
Log S (Ali) : -3.45
Solubility : 0.0823 mg/ml ; 0.000352 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.4
Solubility : 0.00093 mg/ml ; 0.00000397 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 32864-29-2 ]

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 [ 32864-29-2 ]

* 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 [ 32864-29-2 ]
  • Downstream synthetic route of [ 32864-29-2 ]

[ 32864-29-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 109-04-6 ]
  • [ 591-50-4 ]
  • [ 54151-74-5 ]
  • [ 32864-29-2 ]
Reference: [1] Organic Letters, 2001, vol. 3, # 6, p. 835 - 838
  • 2
  • [ 109-04-6 ]
  • [ 591-50-4 ]
  • [ 32864-29-2 ]
Reference: [1] Organic Letters, 2001, vol. 3, # 6, p. 835 - 838
  • 3
  • [ 109-04-6 ]
  • [ 591-50-4 ]
  • [ 54151-74-5 ]
  • [ 32864-29-2 ]
Reference: [1] Organic Letters, 2001, vol. 3, # 6, p. 835 - 838
  • 4
  • [ 35905-85-2 ]
  • [ 71-43-2 ]
  • [ 32864-29-2 ]
Reference: [1] Chemical Science, 2017, vol. 8, # 5, p. 3618 - 3622
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