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[ CAS No. 172900-75-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 172900-75-3
Chemical Structure| 172900-75-3
Chemical Structure| 172900-75-3
Structure of 172900-75-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 172900-75-3 ]

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Product Details of [ 172900-75-3 ]

CAS No. :172900-75-3 MDL No. :MFCD11113215
Formula : C12H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :RBSXHAWCVPPVNP-UHFFFAOYSA-N
M.W : 224.25 Pubchem ID :11218358
Synonyms :

Calculated chemistry of [ 172900-75-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.32
TPSA : 44.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 2.39 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -2.02
Solubility : 2.16 mg/ml ; 0.00963 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.56
Solubility : 0.0612 mg/ml ; 0.000273 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 172900-75-3 ]

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

Application In Synthesis of [ 172900-75-3 ]

* 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 [ 172900-75-3 ]
  • Downstream synthetic route of [ 172900-75-3 ]

[ 172900-75-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 172900-75-3 ]
  • [ 172900-69-5 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 37, p. 6337 - 6340
[2] Helvetica Chimica Acta, 2003, vol. 86, # 8, p. 2848 - 2870
[3] Patent: WO2011/148392, 2011, A1,
[4] Patent: WO2011/148392, 2011, A1,
[5] Patent: WO2011/148392, 2011, A1,
[6] Patent: WO2011/148392, 2011, A1,
[7] Organic Process Research and Development, 2013, vol. 17, # 11, p. 1458 - 1462