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[ CAS No. 22188-03-0 ] {[proInfo.proName]}

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Chemical Structure| 22188-03-0
Chemical Structure| 22188-03-0
Structure of 22188-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22188-03-0 ]

CAS No. :22188-03-0 MDL No. :MFCD23701543
Formula : C7H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PFTGXSGDFZZZFY-UHFFFAOYSA-N
M.W :130.19 Pubchem ID :140332
Synonyms :

Calculated chemistry of [ 22188-03-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.9
TPSA : 29.46 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 11.8 mg/ml ; 0.091 mol/l
Class : Very soluble
Log S (Ali) : -0.93
Solubility : 15.4 mg/ml ; 0.118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.6
Solubility : 32.6 mg/ml ; 0.251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 22188-03-0 ]

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 [ 22188-03-0 ]

* 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 [ 22188-03-0 ]
  • Downstream synthetic route of [ 22188-03-0 ]

[ 22188-03-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 150-19-6 ]
  • [ 22188-03-0 ]
Reference: [1] Patent: US2011/217311, 2011, A1,
  • 2
  • [ 13482-23-0 ]
  • [ 22188-03-0 ]
  • [ 22188-02-9 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1996, vol. 0, # 11, p. 2489 - 2496
  • 3
  • [ 74-87-3 ]
  • [ 87867-45-6 ]
  • [ 22188-03-0 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 45, p. 15038 - 15046
  • 4
  • [ 150-76-5 ]
  • [ 22188-03-0 ]
  • [ 22188-02-9 ]
Reference: [1] Helvetica Chimica Acta, 1949, vol. 32, p. 3,5
[2] Helvetica Chimica Acta, 1941, vol. 24, p. 339,341, 342
[3] Journal of the Chemical Society, 1944, p. 322,324
  • 5
  • [ 6995-79-5 ]
  • [ 74-88-4 ]
  • [ 100249-54-5 ]
  • [ 22188-03-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1928, vol. <4> 43, p. 900
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