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[ CAS No. 4595-60-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4595-60-2
Chemical Structure| 4595-60-2
Structure of 4595-60-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4595-60-2 ]

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Product Details of [ 4595-60-2 ]

CAS No. :4595-60-2 MDL No. :MFCD00014601
Formula : C4H3BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PGFIHORVILKHIA-UHFFFAOYSA-N
M.W : 158.98 Pubchem ID :78345
Synonyms :

Calculated chemistry of [ 4595-60-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.73
TPSA : 25.78 ?2

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) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.5
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.67 mg/ml ; 0.0168 mol/l
Class : Very soluble
Log S (Ali) : -0.61
Solubility : 38.9 mg/ml ; 0.245 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.512 mg/ml ; 0.00322 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 4595-60-2 ]

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 [ 4595-60-2 ]

* 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 [ 4595-60-2 ]
  • Downstream synthetic route of [ 4595-60-2 ]

[ 4595-60-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 110-91-8 ]
  • [ 4595-60-2 ]
  • [ 57356-66-8 ]
Reference: [1] ChemSusChem, 2013, vol. 6, # 8, p. 1455 - 1460
  • 2
  • [ 110-91-8 ]
  • [ 201230-82-2 ]
  • [ 4595-60-2 ]
  • [ 562101-40-0 ]
  • [ 57356-66-8 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 16, p. 4296 - 4299
  • 3
  • [ 4595-60-2 ]
  • [ 115-19-5 ]
  • [ 37972-24-0 ]
Reference: [1] European Journal of Organic Chemistry, 2005, # 3, p. 522 - 531
  • 4
  • [ 4595-60-2 ]
  • [ 1066-54-2 ]
  • [ 37972-24-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 7, p. 2185 - 2191
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