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[ CAS No. 5336-08-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5336-08-3
Chemical Structure| 5336-08-3
Structure of 5336-08-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5336-08-3 ]

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Alternatived Products of [ 5336-08-3 ]

Product Details of [ 5336-08-3 ]

CAS No. :5336-08-3 MDL No. :MFCD00063241
Formula : C5H8O5 Boiling Point : -
Linear Structure Formula :- InChI Key :CUOKHACJLGPRHD-BXXZVTAOSA-N
M.W : 148.11 Pubchem ID :111064
Synonyms :

Calculated chemistry of [ 5336-08-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 28.81
TPSA : 86.99 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.24
Log Po/w (XLOGP3) : -1.41
Log Po/w (WLOGP) : -2.37
Log Po/w (MLOGP) : -2.06
Log Po/w (SILICOS-IT) : -1.07
Consensus Log Po/w : -1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.2
Solubility : 233.0 mg/ml ; 1.57 mol/l
Class : Highly soluble
Log S (Ali) : 0.09
Solubility : 180.0 mg/ml ; 1.22 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.41
Solubility : 3830.0 mg/ml ; 25.9 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 5336-08-3 ]

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 [ 5336-08-3 ]

* 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 [ 5336-08-3 ]
  • Downstream synthetic route of [ 5336-08-3 ]

[ 5336-08-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5336-08-3 ]
  • [ 34371-14-7 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 12, p. 2187 - 2199
[2] Journal of the Chemical Society, Chemical Communications, 1985, # 24, p. 1826 - 1827
[3] Tetrahedron Letters, 1983, vol. 24, # 46, p. 5027 - 5030
[4] Tetrahedron Letters, 1983, vol. 24, # 46, p. 5027 - 5030
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