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[ CAS No. 20526-97-0 ] {[proInfo.proName]}

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Chemical Structure| 20526-97-0
Chemical Structure| 20526-97-0
Structure of 20526-97-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20526-97-0 ]

CAS No. :20526-97-0 MDL No. :MFCD02683417
Formula : C15H9ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 256.68 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 20526-97-0 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.18
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 4.1
Log Po/w (WLOGP) : 3.9
Log Po/w (MLOGP) : 3.72
Log Po/w (SILICOS-IT) : 4.4
Consensus Log Po/w : 3.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.44
Solubility : 0.00928 mg/ml ; 0.0000362 mol/l
Class : Moderately soluble
Log S (Ali) : -4.36
Solubility : 0.0113 mg/ml ; 0.0000438 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.74
Solubility : 0.000463 mg/ml ; 0.0000018 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 20526-97-0 ]

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 [ 20526-97-0 ]

* 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 [ 20526-97-0 ]
  • Downstream synthetic route of [ 20526-97-0 ]

[ 20526-97-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1878-66-6 ]
  • [ 85-44-9 ]
  • [ 20526-97-0 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 8, p. 1127 - 1137
[2] Pharmazie, 1958, vol. 13, p. 619,621
[3] Patent: US2820738, 1954, ,
[4] Patent: DE947473, 1954, ,
[5] Journal of Organic Chemistry, 1980, vol. 45, # 18, p. 3618 - 3620
[6] Journal of Medicinal Chemistry, 1993, vol. 36, # 25, p. 4052 - 4060
[7] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 16, p. 2769 - 2772
[8] Organic Letters, 2009, vol. 11, # 20, p. 4712 - 4715
[9] Patent: DE947473, 1954, ,
  • 2
  • [ 610-97-9 ]
  • [ 62827-72-9 ]
  • [ 20526-97-0 ]
Reference: [1] Heterocycles, 2015, vol. 91, # 11, p. 2172 - 2179
  • 3
  • [ 118520-71-1 ]
  • [ 62827-72-9 ]
  • [ 20526-97-0 ]
Reference: [1] Heterocycles, 2015, vol. 91, # 11, p. 2172 - 2179
  • 4
  • [ 873-73-4 ]
  • [ 62827-72-9 ]
  • [ 20526-97-0 ]
Reference: [1] Heterocycles, 2015, vol. 91, # 11, p. 2172 - 2179
  • 5
  • [ 20526-97-0 ]
  • [ 53242-88-9 ]
Reference: [1] Synthetic Communications, 2013, vol. 43, # 8, p. 1127 - 1137
[2] Journal of Medicinal Chemistry, 1993, vol. 36, # 25, p. 4052 - 4060
[3] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 16, p. 2769 - 2772
[4] Journal of Chemical Sciences, 2012, vol. 124, # 5, p. 1007 - 1012
[5] Patent: DE1046625, 1957, ,
  • 6
  • [ 20526-97-0 ]
  • [ 53242-76-5 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 20, p. 4712 - 4715
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