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[ CAS No. 98955-27-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 98955-27-2
Chemical Structure| 98955-27-2
Chemical Structure| 98955-27-2
Structure of 98955-27-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98955-27-2 ]

CAS No. :98955-27-2 MDL No. :MFCD22571682
Formula : C9H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KSIFEWSPJQDERU-UHFFFAOYSA-N
M.W : 158.24 Pubchem ID :19938783
Synonyms :

Calculated chemistry of [ 98955-27-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.51
TPSA : 29.46 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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 1.11
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 7.53 mg/ml ; 0.0476 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 7.54 mg/ml ; 0.0477 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.44
Solubility : 5.81 mg/ml ; 0.0367 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 98955-27-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 98955-27-2 ]

* 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 [ 98955-27-2 ]
  • Downstream synthetic route of [ 98955-27-2 ]

[ 98955-27-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 120-61-6 ]
  • [ 94-60-0 ]
  • [ 105-08-8 ]
  • [ 98955-27-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2006, vol. 45, # 29, p. 4782 - 4785
[2] Angewandte Chemie - International Edition, 2006, vol. 45, # 29, p. 4782 - 4785
  • 2
  • [ 105-08-8 ]
  • [ 98955-27-2 ]
Reference: [1] Patent: EP476573, 1992, A1,
  • 3
  • [ 120-61-6 ]
  • [ 94-60-0 ]
  • [ 105-08-8 ]
  • [ 98955-27-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2006, vol. 45, # 29, p. 4782 - 4785
[2] Angewandte Chemie - International Edition, 2006, vol. 45, # 29, p. 4782 - 4785
  • 4
  • [ 105-08-8 ]
  • [ 7757-82-6 ]
  • [ 98955-27-2 ]
Reference: [1] Patent: US5286725, 1994, A,
  • 5
  • [ 105-08-8 ]
  • [ 74-88-4 ]
  • [ 98955-27-2 ]
Reference: [1] Journal of Mass Spectrometry, 1995, vol. 30, # 10, p. 1421 - 1428
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