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[ CAS No. 27387-23-1 ] {[proInfo.proName]}

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Chemical Structure| 27387-23-1
Chemical Structure| 27387-23-1
Structure of 27387-23-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27387-23-1 ]

CAS No. :27387-23-1 MDL No. :MFCD09927439
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :VSSZEBGUCILFSV-UHFFFAOYSA-N
M.W : 226.07 Pubchem ID :639666
Synonyms :

Calculated chemistry of [ 27387-23-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.16
TPSA : 33.02 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.291 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.61 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.88
Solubility : 0.0301 mg/ml ; 0.000133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 27387-23-1 ]

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

Application In Synthesis of [ 27387-23-1 ]

* 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 [ 27387-23-1 ]
  • Downstream synthetic route of [ 27387-23-1 ]

[ 27387-23-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 27387-23-1 ]
  • [ 75534-35-9 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 29, p. 7056 - 7070
[2] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 18, p. 2747 - 2755
[3] Chemistry Letters, 2018, vol. 47, # 7, p. 868 - 871
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