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[ CAS No. 865156-50-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 865156-50-9
Chemical Structure| 865156-50-9
Chemical Structure| 865156-50-9
Structure of 865156-50-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 865156-50-9 ]

CAS No. :865156-50-9 MDL No. :MFCD07374903
Formula : C6H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZIIMDWQEXYZSMZ-UHFFFAOYSA-N
M.W : 187.04 Pubchem ID :46907956
Synonyms :

Calculated chemistry of [ 865156-50-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.61
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.7 mg/ml ; 0.0198 mol/l
Class : Very soluble
Log S (Ali) : -0.82
Solubility : 28.0 mg/ml ; 0.15 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.223 mg/ml ; 0.00119 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 865156-50-9 ]

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 [ 865156-50-9 ]

* 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 [ 865156-50-9 ]
  • Downstream synthetic route of [ 865156-50-9 ]

[ 865156-50-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 865156-50-9 ]
  • [ 865156-48-5 ]
Reference: [1] Patent: WO2014/8197, 2014, A1,
  • 2
  • [ 62150-45-2 ]
  • [ 865156-50-9 ]
Reference: [1] Patent: WO2005/90305, 2005, A1, . Location in patent: Page/Page column 30
[2] Patent: WO2005/90304, 2005, A1, . Location in patent: Page/Page column 38-39
[3] Patent: WO2014/8197, 2014, A1, . Location in patent: Page/Page column 106
  • 3
  • [ 22282-99-1 ]
  • [ 865156-50-9 ]
Reference: [1] Chemical Science, 2013, vol. 4, # 8, p. 3269 - 3274
[2] Patent: WO2015/181797, 2015, A1,
  • 4
  • [ 100367-74-6 ]
  • [ 865156-50-9 ]
Reference: [1] Chemical Science, 2013, vol. 4, # 8, p. 3269 - 3274
[2] Patent: WO2015/181797, 2015, A1,
  • 5
  • [ 131747-45-0 ]
  • [ 865156-50-9 ]
Reference: [1] Chemical Science, 2013, vol. 4, # 8, p. 3269 - 3274
[2] Patent: WO2015/181797, 2015, A1,
  • 6
  • [ 131747-63-2 ]
  • [ 865156-50-9 ]
Reference: [1] Chemical Science, 2013, vol. 4, # 8, p. 3269 - 3274
  • 7
  • [ 1190108-35-0 ]
  • [ 865156-50-9 ]
Reference: [1] Patent: WO2015/181797, 2015, A1,
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