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[ CAS No. 1677-47-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1677-47-0
Chemical Structure| 1677-47-0
Chemical Structure| 1677-47-0
Structure of 1677-47-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1677-47-0 ]

CAS No. :1677-47-0 MDL No. :MFCD00185014
Formula : C8H3Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WWSWHYAXEFLETD-UHFFFAOYSA-N
M.W : 216.02 Pubchem ID :5139980
Synonyms :

Calculated chemistry of [ 1677-47-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.18
TPSA : 46.17 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.92
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.374 mg/ml ; 0.00173 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.588 mg/ml ; 0.00272 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0208 mg/ml ; 0.0000962 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 1677-47-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1677-47-0 ]

* 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 [ 1677-47-0 ]
  • Downstream synthetic route of [ 1677-47-0 ]

[ 1677-47-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1081809-48-4 ]
  • [ 1677-47-0 ]
  • [ 1677-48-1 ]
Reference: [1] Synlett, 2016, vol. 27, # 10, p. 1516 - 1520
  • 2
  • [ 6662-53-9 ]
  • [ 1677-47-0 ]
  • [ 1677-48-1 ]
Reference: [1] Journal of the American Chemical Society, 1956, vol. 78, p. 1251,1254
[2] Journal of Medicinal Chemistry, 2004, vol. 47, # 4, p. 935 - 946
  • 3
  • [ 1677-47-0 ]
  • [ 58579-51-4 ]
Reference: [1] Patent: US4146718, 1979, A,
  • 4
  • [ 1677-47-0 ]
  • [ 122509-73-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 10, p. 1598 - 1612
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