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[ CAS No. 33100-27-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33100-27-5
Chemical Structure| 33100-27-5
Structure of 33100-27-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 33100-27-5 ]

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Product Details of [ 33100-27-5 ]

CAS No. :33100-27-5 MDL No. :MFCD00005110
Formula : C10H20O5 Boiling Point : -
Linear Structure Formula :- InChI Key :VFTFKUDGYRBSAL-UHFFFAOYSA-N
M.W : 220.26 Pubchem ID :36336
Synonyms :

Calculated chemistry of [ 33100-27-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.49
TPSA : 46.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : -0.48
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : -1.04
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 0.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.9
Solubility : 27.5 mg/ml ; 0.125 mol/l
Class : Very soluble
Log S (Ali) : -0.02
Solubility : 209.0 mg/ml ; 0.95 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.37
Solubility : 9.33 mg/ml ; 0.0424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.06

Safety of [ 33100-27-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33100-27-5 ]

* 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 [ 33100-27-5 ]
  • Downstream synthetic route of [ 33100-27-5 ]

[ 33100-27-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2426-08-6 ]
  • [ 33100-27-5 ]
  • [ 74-88-4 ]
  • [ 112-49-2 ]
  • [ 143-24-8 ]
Reference: [1] Journal of Organometallic Chemistry, 2002, vol. 660, # 2, p. 133 - 138
  • 2
  • [ 106-92-3 ]
  • [ 33100-27-5 ]
  • [ 74-88-4 ]
  • [ 930-37-0 ]
  • [ 143-24-8 ]
Reference: [1] Journal of Organometallic Chemistry, 2002, vol. 660, # 2, p. 133 - 138
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