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[ CAS No. 72886-97-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 72886-97-6
Chemical Structure| 72886-97-6
Structure of 72886-97-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 72886-97-6 ]

CAS No. :72886-97-6 MDL No. :MFCD09753060
Formula : C5H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BHDLTOUYJMTTTM-YFKPBYRVSA-N
M.W : 102.13 Pubchem ID :12256035
Synonyms :

Calculated chemistry of [ 72886-97-6 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.28
TPSA : 29.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : -0.05
Log Po/w (WLOGP) : 0.16
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 1.05
Consensus Log Po/w : 0.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.44
Solubility : 36.9 mg/ml ; 0.362 mol/l
Class : Very soluble
Log S (Ali) : -0.12
Solubility : 77.8 mg/ml ; 0.762 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.13
Solubility : 76.2 mg/ml ; 0.746 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 72886-97-6 ]

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 [ 72886-97-6 ]

* 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 [ 72886-97-6 ]
  • Downstream synthetic route of [ 72886-97-6 ]

[ 72886-97-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 21915-56-0 ]
  • [ 72886-97-6 ]
  • [ 100937-76-6 ]
Reference: [1] Angewandte Chemie - International Edition, 1999, vol. 38, # 13-14, p. 2012 - 2014
  • 2
  • [ 55094-97-8 ]
  • [ 72886-97-6 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 42, p. 3966 - 3969
[2] Patent: CN107253939, 2017, A,
  • 3
  • [ 56-86-0 ]
  • [ 72886-97-6 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 42, p. 3966 - 3969
[2] Patent: CN107253939, 2017, A,
  • 4
  • [ 848927-68-4 ]
  • [ 72886-97-6 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 42, p. 3966 - 3969
[2] Patent: CN107253939, 2017, A,
  • 5
  • [ 848927-73-1 ]
  • [ 72886-97-6 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 42, p. 3966 - 3969
[2] Patent: CN107253939, 2017, A,
  • 6
  • [ 110-87-2 ]
  • [ 72886-97-6 ]
  • [ 100937-76-6 ]
Reference: [1] Journal of the American Chemical Society, 1986, vol. 108, # 8, p. 2049 - 2054
[2] Journal of the American Chemical Society, 1986, vol. 108, # 8, p. 2049 - 2054
[3] Journal of Organic Chemistry, 1988, vol. 53, # 13, p. 2911 - 2916
[4] Journal of the American Chemical Society, 1986, vol. 108, # 8, p. 2049 - 2054
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