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[ CAS No. 6940-76-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6940-76-7
Chemical Structure| 6940-76-7
Chemical Structure| 6940-76-7
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Product Details of [ 6940-76-7 ]

CAS No. :6940-76-7 MDL No. :MFCD00001096
Formula : C3H6ClI Boiling Point : -
Linear Structure Formula :- InChI Key :SFOYQZYQTQDRIY-UHFFFAOYSA-N
M.W : 204.44 Pubchem ID :81363
Synonyms :

Calculated chemistry of [ 6940-76-7 ]

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.29
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.792 mg/ml ; 0.00387 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.47 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.441 mg/ml ; 0.00216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.24

Safety of [ 6940-76-7 ]

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 [ 6940-76-7 ]

* 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 [ 6940-76-7 ]
  • Downstream synthetic route of [ 6940-76-7 ]

[ 6940-76-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 6940-76-7 ]
  • [ 109-89-7 ]
  • [ 104-77-8 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 1234
  • 2
  • [ 6940-76-7 ]
  • [ 1765-93-1 ]
  • [ 13939-06-5 ]
  • [ 3874-54-2 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 51, p. 6895 - 6898
  • 3
  • [ 109-70-6 ]
  • [ 6940-76-7 ]
Reference: [1] Synthesis, 1993, # 10, p. 998 - 1012
[2] Journal of Medicinal Chemistry, 1981, vol. 24, # 1, p. 16 - 20
[3] Bulletin de la Societe Chimique de France, 1897, vol. <3>17, p. 93
[4] Journal of the American Chemical Society, 1972, vol. 94, p. 3982 - 3986
[5] Journal of the American Chemical Society, 1973, vol. 95, p. 5298 - 5307
[6] Journal of Organic Chemistry, 1981, vol. 46, p. 765 - 770
  • 4
  • [ 74-85-1 ]
  • [ 593-71-5 ]
  • [ 6940-76-7 ]
Reference: [1] Journal of the American Chemical Society, 1950, vol. 72, p. 2213
  • 5
  • [ 627-30-5 ]
  • [ 6940-76-7 ]
Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 2927,2930
[2] Australian Journal of Chemistry, 1979, vol. 32, p. 2777 - 2781
[3] Angewandte Chemie - International Edition, 2013, vol. 52, # 3, p. 933 - 937[4] Angew. Chem., 2012, vol. 125, # 3, p. 967 - 971,5
  • 6
  • [ 142-28-9 ]
  • [ 6940-76-7 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 1234
  • 7
  • [ 16133-36-1 ]
  • [ 6940-76-7 ]
Reference: [1] Journal of Organic Chemistry, 1967, vol. 32, p. 4160 - 4161
  • 8
  • [ 50893-53-3 ]
  • [ 627-30-5 ]
  • [ 6940-76-7 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 44, p. 5445 - 5446
  • 9
  • [ 142-28-9 ]
  • [ 6940-76-7 ]
  • [ 627-31-6 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 1405,1407
[2] Journal of the Chemical Society, 1952, p. 5032,5034
  • 10
  • [ 4239-16-1 ]
  • [ 6940-76-7 ]
Reference: [1] Canadian Journal of Chemistry, 1956, vol. 34, p. 757,760
  • 11
  • [ 142-28-9 ]
  • [ 6940-76-7 ]
  • [ 627-31-6 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 1405,1407
[2] Journal of the Chemical Society, 1952, p. 5032,5034
  • 12
  • [ 6940-76-7 ]
  • [ 28744-77-6 ]
  • [ 37828-19-6 ]
Reference: [1] Journal of the American Chemical Society, 1933, vol. 55, p. 2927,2930
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