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[ CAS No. 82257-09-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 82257-09-8
Chemical Structure| 82257-09-8
Chemical Structure| 82257-09-8
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Product Details of [ 82257-09-8 ]

CAS No. :82257-09-8 MDL No. :MFCD05664024
Formula : C6H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :DSFJKFHIMBVWAV-UHFFFAOYSA-N
M.W : 188.02 Pubchem ID :642827
Synonyms :

Calculated chemistry of [ 82257-09-8 ]

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 : 0.0
Molar Refractivity : 38.43
TPSA : 22.12 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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.776 mg/ml ; 0.00413 mol/l
Class : Soluble
Log S (Ali) : -1.58
Solubility : 4.92 mg/ml ; 0.0261 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.185 mg/ml ; 0.000986 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 82257-09-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82257-09-8 ]

* 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 [ 82257-09-8 ]
  • Downstream synthetic route of [ 82257-09-8 ]

[ 82257-09-8 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 620-08-6 ]
  • [ 82257-09-8 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 37, p. 8373 - 8380
[2] Synthesis, 2001, # 14, p. 2175 - 2179
  • 2
  • [ 36953-42-1 ]
  • [ 124-41-4 ]
  • [ 82257-09-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1982, # 3, p. 912 - 942
  • 3
  • [ 462-08-8 ]
  • [ 82257-09-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1982, # 3, p. 912 - 942
  • 4
  • [ 626-55-1 ]
  • [ 82257-09-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1982, # 3, p. 912 - 942
  • 5
  • [ 2402-97-3 ]
  • [ 82257-09-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1982, # 3, p. 912 - 942
  • 6
  • [ 1678-49-5 ]
  • [ 82257-09-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1982, # 3, p. 912 - 942
  • 7
  • [ 82257-09-8 ]
  • [ 68-12-2 ]
  • [ 82257-15-6 ]
Reference: [1] European Journal of Organic Chemistry, 2002, # 13, p. 2126 - 2135
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