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[ CAS No. 55289-06-0 ] {[proInfo.proName]}

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Chemical Structure| 55289-06-0
Chemical Structure| 55289-06-0
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Product Details of [ 55289-06-0 ]

CAS No. :55289-06-0 MDL No. :MFCD02094039
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JPCISVSOTKMFPG-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :7021483
Synonyms :

Calculated chemistry of [ 55289-06-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.86
TPSA : 46.53 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.64
Log Po/w (SILICOS-IT) : 1.68
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.979 mg/ml ; 0.00589 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.7 mg/ml ; 0.00421 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.876 mg/ml ; 0.00527 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 55289-06-0 ]

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 [ 55289-06-0 ]

* 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 [ 55289-06-0 ]
  • Downstream synthetic route of [ 55289-06-0 ]

[ 55289-06-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 586-38-9 ]
  • [ 74-88-4 ]
  • [ 7151-68-0 ]
  • [ 55289-06-0 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 15, p. 4042 - 4044
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 10, p. 1265 - 1272
[3] Tetrahedron Letters, 2000, vol. 41, # 17, p. 3157 - 3160
  • 2
  • [ 55289-06-0 ]
  • [ 69976-81-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 27, p. 7766 - 7771[2] Angew. Chem., 2016, vol. 128, p. 7897 - 7902,6
  • 3
  • [ 55289-06-0 ]
  • [ 55289-16-2 ]
Reference: [1] Patent: US2015/315198, 2015, A1,
  • 4
  • [ 55289-06-0 ]
  • [ 603-80-5 ]
Reference: [1] Patent: US6124500, 2000, A,
[2] Patent: US6124500, 2000, A,
[3] Patent: EP984009, 2000, A1,
  • 5
  • [ 55289-06-0 ]
  • [ 71887-28-0 ]
Reference: [1] Chinese Chemical Letters, 2012, vol. 23, # 1, p. 9 - 12
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 21, p. 8561 - 8578
[3] Tetrahedron, 2018, vol. 74, # 2, p. 224 - 239
  • 6
  • [ 55289-06-0 ]
  • [ 162752-59-2 ]
  • [ 161050-58-4 ]
Reference: [1] Patent: US5530028, 1996, A,
  • 7
  • [ 55289-06-0 ]
  • [ 366453-21-6 ]
Reference: [1] Chinese Chemical Letters, 2012, vol. 23, # 1, p. 9 - 12
  • 8
  • [ 55289-06-0 ]
  • [ 366453-22-7 ]
Reference: [1] Chinese Chemical Letters, 2012, vol. 23, # 1, p. 9 - 12
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