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[ CAS No. 343864-78-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 343864-78-8
Chemical Structure| 343864-78-8
Chemical Structure| 343864-78-8
Structure of 343864-78-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 343864-78-8 ]

CAS No. :343864-78-8 MDL No. :MFCD18391759
Formula : C6H3BrINO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VWDMDPDGACOPSR-UHFFFAOYSA-N
M.W : 327.90 Pubchem ID :12700217
Synonyms :

Calculated chemistry of [ 343864-78-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.68
TPSA : 45.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 3.35
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.16
Solubility : 0.0228 mg/ml ; 0.0000696 mol/l
Class : Moderately soluble
Log S (Ali) : -3.72
Solubility : 0.0625 mg/ml ; 0.000191 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0916 mg/ml ; 0.000279 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.3

Safety of [ 343864-78-8 ]

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 [ 343864-78-8 ]

* 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 [ 343864-78-8 ]
  • Downstream synthetic route of [ 343864-78-8 ]

[ 343864-78-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 343864-78-8 ]
  • [ 1592-95-6 ]
Reference: [1] Patent: KR2015/98062, 2015, A,
[2] Patent: KR101535606, 2015, B1,
[3] Patent: KR101565039, 2015, B1,
[4] Patent: KR2015/102733, 2015, A,
[5] Patent: KR2015/102734, 2015, A,
[6] Patent: US2017/125678, 2017, A1,
[7] Patent: US2017/125677, 2017, A1,
[8] Patent: KR2015/112880, 2015, A,
  • 2
  • [ 343864-78-8 ]
  • [ 1698-16-4 ]
Reference: [1] Patent: KR2016/35448, 2016, A,
  • 3
  • [ 343864-78-8 ]
  • [ 1153-85-1 ]
Reference: [1] Patent: KR2015/98062, 2015, A,
[2] Patent: KR101535606, 2015, B1,
[3] Patent: KR101565039, 2015, B1,
[4] Patent: KR2015/102733, 2015, A,
[5] Patent: KR2015/112880, 2015, A,
  • 4
  • [ 343864-78-8 ]
  • [ 7664-41-7 ]
  • [ 5228-61-5 ]
Reference: [1] Gazzetta Chimica Italiana, 1874, vol. 4, p. 341[2] Jahresbericht ueber die Fortschritte der Chemie und Verwandter Theile Anderer Wissenschaften, 1875, p. 317
  • 5
  • [ 343864-78-8 ]
  • [ 1126522-69-7 ]
Reference: [1] Patent: KR2015/98062, 2015, A,
[2] Patent: KR101535606, 2015, B1,
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