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[ CAS No. 4316-58-9 ] {[proInfo.proName]}

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Chemical Structure| 4316-58-9
Chemical Structure| 4316-58-9
Structure of 4316-58-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4316-58-9 ]

CAS No. :4316-58-9 MDL No. :MFCD00009665
Formula : C18H12Br3N Boiling Point : -
Linear Structure Formula :- InChI Key :ZRXVCYGHAUGABY-UHFFFAOYSA-N
M.W : 482.01 Pubchem ID :258027
Synonyms :

Calculated chemistry of [ 4316-58-9 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.22
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.33
Log Po/w (XLOGP3) : 7.23
Log Po/w (WLOGP) : 7.44
Log Po/w (MLOGP) : 6.71
Log Po/w (SILICOS-IT) : 5.72
Consensus Log Po/w : 6.29

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.79
Solubility : 0.0000078 mg/ml ; 0.0000000162 mol/l
Class : Poorly soluble
Log S (Ali) : -7.12
Solubility : 0.0000364 mg/ml ; 0.0000000755 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.16
Solubility : 0.00000033 mg/ml ; 0.0000000007 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.31

Safety of [ 4316-58-9 ]

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 [ 4316-58-9 ]

* 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 [ 4316-58-9 ]
  • Downstream synthetic route of [ 4316-58-9 ]

[ 4316-58-9 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 4316-58-9 ]
  • [ 126686-59-7 ]
  • [ 4530-18-1 ]
Reference: [1] Angewandte Chemie, 1982, vol. 94, # 10, p. 785
  • 2
  • [ 108-88-3 ]
  • [ 620-83-7 ]
  • [ 713-36-0 ]
  • [ 4316-58-9 ]
  • [ 73087-83-9 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 24, p. 7557 - 7561
  • 3
  • [ 4316-58-9 ]
  • [ 73087-83-9 ]
Reference: [1] Journal of Physical Chemistry, 1994, vol. 98, # 2, p. 408 - 411
  • 4
  • [ 4316-58-9 ]
  • [ 73087-83-9 ]
Reference: [1] Journal of Physical Chemistry, 1994, vol. 98, # 2, p. 408 - 411
  • 5
  • [ 124-38-9 ]
  • [ 4316-58-9 ]
  • [ 118996-38-6 ]
Reference: [1] Chemische Berichte, 1991, vol. 124, # 11, p. 2557 - 2568
  • 6
  • [ 67-56-1 ]
  • [ 4316-58-9 ]
  • [ 194416-45-0 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 18, p. 6075 - 6088
  • 7
  • [ 67-56-1 ]
  • [ 4316-58-9 ]
  • [ 13050-56-1 ]
  • [ 194416-45-0 ]
Reference: [1] Journal of the American Chemical Society, 1999, vol. 121, # 6, p. 1324 - 1336
  • 8
  • [ 67-56-1 ]
  • [ 4316-58-9 ]
  • [ 13050-56-1 ]
  • [ 194416-45-0 ]
  • [ 100308-69-8 ]
Reference: [1] Journal of the American Chemical Society, 1999, vol. 121, # 6, p. 1324 - 1336
  • 9
  • [ 67-56-1 ]
  • [ 4316-58-9 ]
  • [ 100308-69-8 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 18, p. 6075 - 6088
  • 10
  • [ 67-56-1 ]
  • [ 4316-58-9 ]
  • [ 13050-56-1 ]
  • [ 194416-45-0 ]
  • [ 100308-69-8 ]
Reference: [1] Journal of the American Chemical Society, 1999, vol. 121, # 6, p. 1324 - 1336
  • 11
  • [ 4316-58-9 ]
  • [ 98-80-6 ]
  • [ 499128-71-1 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2011, vol. 32, # 7, p. 2461 - 2464
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