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[ CAS No. 41037-28-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 41037-28-9
Chemical Structure| 41037-28-9
Chemical Structure| 41037-28-9
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Product Details of [ 41037-28-9 ]

CAS No. :41037-28-9 MDL No. :MFCD09258893
Formula : C10H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :XBZQSJLYRMZRSZ-UHFFFAOYSA-N
M.W : 222.08 Pubchem ID :12475362
Synonyms :

Calculated chemistry of [ 41037-28-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.41
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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0272 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.126 mg/ml ; 0.000567 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00251 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 41037-28-9 ]

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 [ 41037-28-9 ]

* 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 [ 41037-28-9 ]
  • Downstream synthetic route of [ 41037-28-9 ]

[ 41037-28-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 78-94-4 ]
  • [ 106-40-1 ]
  • [ 41037-28-9 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 4, p. 531 - 533
[2] Tetrahedron, 2003, vol. 59, # 6, p. 813 - 819
[3] Journal of Medicinal Chemistry, 2008, vol. 51, # 7, p. 2302 - 2306
[4] Patent: WO2004/48382, 2004, A1, . Location in patent: Page 7
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