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[ CAS No. 20561-09-5 ] {[proInfo.proName]}

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Chemical Structure| 20561-09-5
Chemical Structure| 20561-09-5
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Product Details of [ 20561-09-5 ]

CAS No. :20561-09-5 MDL No. :MFCD00001286
Formula : C9H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 186.21 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 20561-09-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.83
TPSA : 52.6 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.75
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.11
Solubility : 14.5 mg/ml ; 0.0778 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 5.94 mg/ml ; 0.0319 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 11.4 mg/ml ; 0.0612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.99

Safety of [ 20561-09-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20561-09-5 ]

* 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 [ 20561-09-5 ]
  • Downstream synthetic route of [ 20561-09-5 ]

[ 20561-09-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 20561-09-5 ]
  • [ 5617-74-3 ]
Reference: [1] Synthesis, 1983, # 6, p. 469 - 470
[2] Letters in Organic Chemistry, 2015, vol. 12, # 10, p. 741 - 744
  • 2
  • [ 105-39-5 ]
  • [ 140-88-5 ]
  • [ 20561-09-5 ]
Reference: [1] Synthetic Communications, 1992, vol. 22, # 12, p. 1651 - 1653
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 23, p. 6476 - 6480
[3] Letters in Organic Chemistry, 2015, vol. 12, # 10, p. 741 - 744
  • 3
  • [ 105-39-5 ]
  • [ 140-88-5 ]
  • [ 20561-09-5 ]
Reference: [1] Patent: US5700761, 1997, A,
  • 4
  • [ 623-73-4 ]
  • [ 140-88-5 ]
  • [ 20561-09-5 ]
Reference: [1] Synthesis, 1983, # 6, p. 469 - 470
  • 5
  • [ 818-38-2 ]
  • [ 20561-09-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1980, vol. 28, # 1, p. 262 - 267
  • 6
  • [ 7732-18-5 ]
  • [ 105-39-5 ]
  • [ 140-88-5 ]
  • [ 20561-09-5 ]
Reference: [1] Patent: US4617304, 1986, A,
  • 7
  • [ 105-39-5 ]
  • [ 140-88-5 ]
  • [ 75-65-0 ]
  • [ 20561-09-5 ]
Reference: [1] Patent: EP159264, 1991, B1,
  • 8
  • [ 623-73-4 ]
  • [ 140-88-5 ]
  • [ 73192-75-3 ]
  • [ 73178-43-5 ]
  • [ 20561-09-5 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 8, p. 1538 - 1539
[2] Journal of Organic Chemistry, 1980, vol. 45, # 8, p. 1538 - 1539
[3] Journal of Organic Chemistry, 1980, vol. 45, # 8, p. 1538 - 1539
  • 9
  • [ 20561-09-5 ]
  • [ 710-43-0 ]
Reference: [1] Synthesis, 1983, # 6, p. 469 - 470
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