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[ CAS No. 847361-67-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 847361-67-5
Chemical Structure| 847361-67-5
Chemical Structure| 847361-67-5
Structure of 847361-67-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 847361-67-5 ]

CAS No. :847361-67-5 MDL No. :MFCD11644009
Formula : C10H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :WEBHXXBBDYMULJ-UHFFFAOYSA-N
M.W : 240.10 Pubchem ID :43244739
Synonyms :

Calculated chemistry of [ 847361-67-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.21
TPSA : 43.09 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.534 mg/ml ; 0.00222 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 1.22 mg/ml ; 0.0051 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.66
Solubility : 0.052 mg/ml ; 0.000217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 847361-67-5 ]

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 [ 847361-67-5 ]

* 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 [ 847361-67-5 ]
  • Downstream synthetic route of [ 847361-67-5 ]

[ 847361-67-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 345965-52-8 ]
  • [ 847361-67-5 ]
Reference: [1] Patent: WO2005/56529, 2005, A1, . Location in patent: Page/Page column 47
[2] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 3, p. 887 - 892
[3] Patent: WO2006/133559, 2006, A1,
  • 2
  • [ 345965-52-8 ]
  • [ 543-27-1 ]
  • [ 847361-67-5 ]
Reference: [1] Patent: WO2005/21487, 2005, A1, . Location in patent: Page/Page column 58
  • 3
  • [ 124276-67-1 ]
  • [ 847361-67-5 ]
Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 32, p. 12386 - 12389
[2] Patent: WO2006/133559, 2006, A1,
  • 4
  • [ 16532-79-9 ]
  • [ 847361-67-5 ]
Reference: [1] Patent: WO2006/133559, 2006, A1,
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