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[ CAS No. 4466-59-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4466-59-5
Chemical Structure| 4466-59-5
Structure of 4466-59-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4466-59-5 ]

CAS No. :4466-59-5 MDL No. :MFCD00042786
Formula : C8H2Cl2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :HEGLMCPFDADCAQ-UHFFFAOYSA-N
M.W : 217.01 Pubchem ID :78218
Synonyms :

Calculated chemistry of [ 4466-59-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.21
TPSA : 43.37 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.16 mg/ml ; 0.000735 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.169 mg/ml ; 0.00078 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0427 mg/ml ; 0.000197 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 4466-59-5 ]

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 [ 4466-59-5 ]

* 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 [ 4466-59-5 ]
  • Downstream synthetic route of [ 4466-59-5 ]

[ 4466-59-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 16110-99-9 ]
  • [ 4466-59-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1887, vol. 238, p. 357
[2] Chemische Berichte, 1909, vol. 42, p. 3533
[3] Justus Liebigs Annalen der Chemie, 1871, vol. 160, p. 64
[4] Chemische Berichte, 1900, vol. 33, p. 2021
[5] Journal of the Chemical Society, 1909, vol. 95, p. 283
[6] Journal of the American Chemical Society, 1910, vol. 32, p. 1325
[7] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1834 - 1840
[8] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 19, p. 2755 - 2758
  • 2
  • [ 117-21-5 ]
  • [ 4466-59-5 ]
  • [ 88389-98-4 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 20, p. 5532 - 5535
  • 3
  • [ 62268-16-0 ]
  • [ 4466-59-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 3, p. 907 - 914
[2] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 19, p. 2755 - 2758
  • 4
  • [ 632-58-6 ]
  • [ 4466-59-5 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 19, p. 2755 - 2758
  • 5
  • [ 953065-35-5 ]
  • [ 4466-59-5 ]
Reference: [1] Chemische Berichte, 1900, vol. 33, p. 2021
  • 6
  • [ 7664-93-9 ]
  • [ 100526-88-3 ]
  • [ 4466-59-5 ]
  • [ 106-46-7 ]
  • [ 81-58-3 ]
Reference: [1] Monatshefte fuer Chemie, 1915, vol. 36, p. 816
  • 7
  • [ 85-44-9 ]
  • [ 7664-93-9 ]
  • [ 7553-56-2 ]
  • [ 7782-50-5 ]
  • [ 942-06-3 ]
  • [ 4466-59-5 ]
  • [ 56962-07-3 ]
Reference: [1] Chemische Berichte, 1909, vol. 42, p. 3533
  • 8
  • [ 4466-59-5 ]
  • [ 652-40-4 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1999, # 19, p. 2755 - 2758
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