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[ CAS No. 60221-37-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 60221-37-6
Chemical Structure| 60221-37-6
Structure of 60221-37-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60221-37-6 ]

CAS No. :60221-37-6 MDL No. :MFCD28976687
Formula : C11H22O5 Boiling Point : -
Linear Structure Formula :- InChI Key :KUBUREHZQPDYHT-UHFFFAOYSA-N
M.W : 234.29 Pubchem ID :13699403
Synonyms :
Thp-peg4

Calculated chemistry of [ 60221-37-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.38
TPSA : 57.15 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) : -7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : -0.04
Log Po/w (WLOGP) : 0.56
Log Po/w (MLOGP) : -0.34
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 49.7 mg/ml ; 0.212 mol/l
Class : Very soluble
Log S (Ali) : -0.71
Solubility : 45.7 mg/ml ; 0.195 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.86
Solubility : 3.23 mg/ml ; 0.0138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.76

Safety of [ 60221-37-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 60221-37-6 ]

* 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 [ 60221-37-6 ]
  • Downstream synthetic route of [ 60221-37-6 ]

[ 60221-37-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 60221-37-6 ]
  • [ 23601-40-3 ]
Reference: [1] Chemistry - An Asian Journal, 2011, vol. 6, # 2, p. 452 - 458
  • 2
  • [ 60221-37-6 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 3
  • [ 60221-37-6 ]
  • [ 462100-06-7 ]
Reference: [1] Patent: WO2018/200425, 2018, A1,
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