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[ CAS No. 4506-45-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4506-45-0
Chemical Structure| 4506-45-0
Chemical Structure| 4506-45-0
Structure of 4506-45-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4506-45-0 ]

CAS No. :4506-45-0 MDL No. :MFCD06739601
Formula : C8H5ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NQAMSLASTWZONN-UHFFFAOYSA-N
M.W :184.58 Pubchem ID :7176209
Synonyms :

Calculated chemistry of [ 4506-45-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.8
TPSA : 54.37 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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.26
Solubility : 1.01 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.726 mg/ml ; 0.00393 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.34
Solubility : 0.851 mg/ml ; 0.00461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 4506-45-0 ]

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

Application In Synthesis of [ 4506-45-0 ]

* 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 [ 4506-45-0 ]
  • Downstream synthetic route of [ 4506-45-0 ]

[ 4506-45-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 21739-93-5 ]
  • [ 68-12-2 ]
  • [ 4506-45-0 ]
Reference: [1] Tetrahedron Letters, 2018, p. 1564 - 1567
  • 2
  • [ 19641-29-3 ]
  • [ 4506-45-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 5, p. 1195 - 1204
[2] Chemistry of Heterocyclic Compounds, 2010, vol. 46, # 2, p. 140 - 145
[3] Organic Letters, 2014, vol. 16, # 24, p. 6366 - 6369
[4] Organic and Biomolecular Chemistry, 2015, vol. 13, # 44, p. 10874 - 10880
  • 3
  • [ 40125-48-2 ]
  • [ 4506-45-0 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2010, vol. 46, # 2, p. 140 - 145
[2] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 5, p. 1195 - 1204
[3] Journal of Organic Chemistry, 2010, vol. 75, # 2, p. 368 - 374
  • 4
  • [ 87-41-2 ]
  • [ 4506-45-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 5, p. 1195 - 1204
[2] Chemistry of Heterocyclic Compounds, 2010, vol. 46, # 2, p. 140 - 145
  • 5
  • [ 57319-65-0 ]
  • [ 4506-45-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 5, p. 1195 - 1204
[2] Chemistry of Heterocyclic Compounds, 2010, vol. 46, # 2, p. 140 - 145
  • 6
  • [ 610-93-5 ]
  • [ 4506-45-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 5, p. 1195 - 1204
[2] Chemistry of Heterocyclic Compounds, 2010, vol. 46, # 2, p. 140 - 145
  • 7
  • [ 41634-28-0 ]
  • [ 4506-45-0 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1997, # 5, p. 989 - 992
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