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[ CAS No. 27012-25-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 27012-25-5
Chemical Structure| 27012-25-5
Chemical Structure| 27012-25-5
Structure of 27012-25-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27012-25-5 ]

CAS No. :27012-25-5 MDL No. :MFCD04114181
Formula : C11H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :PRNGIODVYLTUKH-UHFFFAOYSA-N
M.W : 234.09 Pubchem ID :2762862
Synonyms :

Calculated chemistry of [ 27012-25-5 ]      Expand+

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) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 3.77
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 2.82
Log Po/w (SILICOS-IT) : 3.7
Consensus Log Po/w : 3.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.28
Solubility : 0.0122 mg/ml ; 0.0000521 mol/l
Class : Moderately soluble
Log S (Ali) : -3.73
Solubility : 0.0432 mg/ml ; 0.000184 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 : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.79

Safety of [ 27012-25-5 ]

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

Application In Synthesis of [ 27012-25-5 ]

* 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 [ 27012-25-5 ]
  • Downstream synthetic route of [ 27012-25-5 ]

[ 27012-25-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 626-55-1 ]
  • [ 98-80-6 ]
  • [ 91182-50-2 ]
  • [ 88345-89-5 ]
  • [ 27012-25-5 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 21, p. 5772 - 5775
[2] Chemical Communications, 2012, vol. 48, # 96, p. 11769 - 11771
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