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[ CAS No. 58357-84-9 ] {[proInfo.proName]}

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Chemical Structure| 58357-84-9
Chemical Structure| 58357-84-9
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Product Details of [ 58357-84-9 ]

CAS No. :58357-84-9 MDL No. :MFCD09991645
Formula : C8H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :FBSIKJFOVXUNMI-UHFFFAOYSA-N
M.W : 169.61 Pubchem ID :5324746
Synonyms :

Calculated chemistry of [ 58357-84-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.13
TPSA : 43.09 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.44 mg/ml ; 0.0085 mol/l
Class : Soluble
Log S (Ali) : -1.95
Solubility : 1.9 mg/ml ; 0.0112 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.169 mg/ml ; 0.000998 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 58357-84-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 58357-84-9 ]

* 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 [ 58357-84-9 ]
  • Downstream synthetic route of [ 58357-84-9 ]

[ 58357-84-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1529-41-5 ]
  • [ 58357-84-9 ]
Reference: [1] Australian Journal of Chemistry, 1988, vol. 41, # 11, p. 1717 - 1726
[2] Journal of Organic Chemistry, 2012, vol. 77, # 24, p. 11399 - 11404
[3] Biocatalysis and Biotransformation, 2011, vol. 29, # 2-3, p. 54 - 59
  • 2
  • [ 41904-39-6 ]
  • [ 58357-84-9 ]
Reference: [1] Journal of the American Chemical Society, 1984, vol. 106, # 11, p. 3344 - 3353
[2] Archiv der Pharmazie, 1988, vol. 321, # 5, p. 265 - 272
  • 3
  • [ 1878-65-5 ]
  • [ 58357-84-9 ]
Reference: [1] Archiv der Pharmazie, 1988, vol. 321, # 5, p. 265 - 272
[2] Journal of the American Chemical Society, 1984, vol. 106, # 11, p. 3344 - 3353
  • 4
  • [ 1529-41-5 ]
  • [ 1878-65-5 ]
  • [ 58357-84-9 ]
Reference: [1] Biocatalysis and Biotransformation, 2011, vol. 29, # 2-3, p. 54 - 59
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