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[ CAS No. 5963-77-9 ] {[proInfo.proName]}

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Chemical Structure| 5963-77-9
Chemical Structure| 5963-77-9
Structure of 5963-77-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5963-77-9 ]

CAS No. :5963-77-9 MDL No. :MFCD00014370
Formula : C5H6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MINRDQDGBLQBGD-UHFFFAOYSA-N
M.W :98.10 Pubchem ID :324379
Synonyms :

Calculated chemistry of [ 5963-77-9 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 26.08
TPSA : 37.3 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : 0.82

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.21
Solubility : 6.04 mg/ml ; 0.0616 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 2.52 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.05
Solubility : 88.2 mg/ml ; 0.899 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.24

Safety of [ 5963-77-9 ]

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 [ 5963-77-9 ]

* 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 [ 5963-77-9 ]
  • Downstream synthetic route of [ 5963-77-9 ]

[ 5963-77-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 55314-57-3 ]
  • [ 5963-77-9 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 9, p. 2356 - 2360
  • 2
  • [ 1474-33-5 ]
  • [ 5963-77-9 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 9, p. 2356 - 2360
  • 3
  • [ 75-03-6 ]
  • [ 471-25-0 ]
  • [ 5963-77-9 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 10, p. 2235 - 2243
  • 4
  • [ 24342-04-9 ]
  • [ 5963-77-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 18, p. 3961 - 3968
  • 5
  • [ 107-00-6 ]
  • [ 124-38-9 ]
  • [ 5963-77-9 ]
Reference: [1] Chem. Zentralbl., 1897, vol. 68, # I, p. 1012
[2] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1909, vol. 148, p. 1523
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