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[ CAS No. 42772-85-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 42772-85-0
Chemical Structure| 42772-85-0
Chemical Structure| 42772-85-0
Structure of 42772-85-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 42772-85-0 ]

CAS No. :42772-85-0 MDL No. :MFCD27950701
Formula : C9H12O4S Boiling Point : -
Linear Structure Formula :- InChI Key :DZVSAHOHDQUFMZ-UHFFFAOYSA-N
M.W : 216.25 Pubchem ID :249155
Synonyms :
Chemical Name :2-Hydroxyethyl 4-methylbenzenesulfonate

Calculated chemistry of [ 42772-85-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.56
TPSA : 71.98 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 0.87
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 4.19 mg/ml ; 0.0194 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 3.04 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.44 mg/ml ; 0.00203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 42772-85-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42772-85-0 ]

* 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 [ 42772-85-0 ]
  • Downstream synthetic route of [ 42772-85-0 ]

[ 42772-85-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 107-21-1 ]
  • [ 98-59-9 ]
  • [ 42772-85-0 ]
  • [ 6315-52-2 ]
Reference: [1] Tetrahedron, 1987, vol. 43, # 19, p. 4271 - 4276
[2] Liebigs Annalen der Chemie, 1981, # 10, p. 1774 - 1784
[3] Organic Letters, 2002, vol. 4, # 14, p. 2329 - 2332
[4] Polymer, 2011, vol. 52, # 18, p. 3879 - 3886
  • 2
  • [ 42772-85-0 ]
  • [ 383-50-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 25, p. 6473 - 6476[2] Angew. Chem., 2014, vol. 126, # 25, p. 6591 - 6594,4
[3] European Journal of Medicinal Chemistry, 2014, vol. 90, p. 742 - 750
[4] European Journal of Medicinal Chemistry, 2014, vol. 90, p. 742 - 750
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