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[ CAS No. 42860-04-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 42860-04-8
Chemical Structure| 42860-04-8
Chemical Structure| 42860-04-8
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Product Details of [ 42860-04-8 ]

CAS No. :42860-04-8 MDL No. :MFCD00079732
Formula : C7H4ClIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SDRURVZKYHGDAP-UHFFFAOYSA-N
M.W : 282.46 Pubchem ID :2757616
Synonyms :

Calculated chemistry of [ 42860-04-8 ]      Expand+

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 : 1.0
Molar Refractivity : 51.13
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 3.67
Log Po/w (WLOGP) : 2.64
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.24
Solubility : 0.0162 mg/ml ; 0.0000574 mol/l
Class : Moderately soluble
Log S (Ali) : -4.14
Solubility : 0.0203 mg/ml ; 0.000072 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.131 mg/ml ; 0.000465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 42860-04-8 ]

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 [ 42860-04-8 ]

* 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 [ 42860-04-8 ]
  • Downstream synthetic route of [ 42860-04-8 ]

[ 42860-04-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 74-11-3 ]
  • [ 42860-04-8 ]
Reference: [1] Synthesis, 2006, # 7, p. 1195 - 1199
[2] Tetrahedron, 2004, vol. 60, # 41, p. 9113 - 9119
[3] Molecules, 2005, vol. 10, # 3, p. 671 - 675
  • 2
  • [ 2840-28-0 ]
  • [ 42860-04-8 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 2, p. 463 - 471
[2] Patent: US2002/19527, 2002, A1,
  • 3
  • [ 276866-90-1 ]
  • [ 42860-04-8 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 25
  • 4
  • [ 16588-34-4 ]
  • [ 42860-04-8 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 25
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