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[ CAS No. 1677-48-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1677-48-1
Chemical Structure| 1677-48-1
Chemical Structure| 1677-48-1
Structure of 1677-48-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1677-48-1 ]

CAS No. :1677-48-1 MDL No. :MFCD06797894
Formula : C8H3Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KIFKRDLEAQUAAW-UHFFFAOYSA-N
M.W : 216.02 Pubchem ID :11009341
Synonyms :

Calculated chemistry of [ 1677-48-1 ]

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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.04
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.314 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.442 mg/ml ; 0.00204 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 : 1.58

Safety of [ 1677-48-1 ]

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 [ 1677-48-1 ]

* 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 [ 1677-48-1 ]
  • Downstream synthetic route of [ 1677-48-1 ]

[ 1677-48-1 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 1677-48-1 ]
  • [ 6958-39-0 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 149,153
  • 2
  • [ 1081809-48-4 ]
  • [ 1677-47-0 ]
  • [ 1677-48-1 ]
Reference: [1] Synlett, 2016, vol. 27, # 10, p. 1516 - 1520
  • 3
  • [ 6341-92-0 ]
  • [ 1677-48-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 19, p. 5536 - 5549
[2] Journal of the American Chemical Society, 1946, vol. 68, p. 2697,2700
[3] Journal of Organic Chemistry, 1952, vol. 17, p. 149,153
  • 4
  • [ 6662-53-9 ]
  • [ 1677-48-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 24, p. 10290 - 10303
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 11, p. 2085 - 2094
  • 5
  • [ 215959-31-2 ]
  • [ 1677-48-1 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 42, p. 7679 - 7682
  • 6
  • [ 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
  • 7
  • [ 95-76-1 ]
  • [ 1677-48-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 4, p. 935 - 946
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 11, p. 2085 - 2094
[3] Helvetica Chimica Acta, 1919, vol. 2, p. 239
[4] Journal of Medicinal Chemistry, 2014, vol. 57, # 24, p. 10290 - 10303
  • 8
  • [ 71293-59-9 ]
  • [ 1677-48-1 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 42, p. 7679 - 7682
  • 9
  • [ 2339-78-8 ]
  • [ 1677-48-1 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 42, p. 7679 - 7682
  • 10
  • [ 215959-21-0 ]
  • [ 1677-48-1 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 42, p. 7679 - 7682
  • 11
  • [ 1677-48-1 ]
  • [ 20776-61-8 ]
Reference: [1] Journal of Organic Chemistry, 1952, vol. 17, p. 149,153
[2] Journal of the American Chemical Society, 1956, vol. 78, p. 1251,1254
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