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[ CAS No. 5764-85-2 ] {[proInfo.proName]}

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Chemical Structure| 5764-85-2
Chemical Structure| 5764-85-2
Structure of 5764-85-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5764-85-2 ]

CAS No. :5764-85-2 MDL No. :MFCD00086891
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DVIBDQWVFHDBOP-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :99818
Synonyms :

Calculated chemistry of [ 5764-85-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.08
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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.91 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 2.83 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.338 mg/ml ; 0.00174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 5764-85-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5764-85-2 ]

* 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 [ 5764-85-2 ]
  • Downstream synthetic route of [ 5764-85-2 ]

[ 5764-85-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5764-85-2 ]
  • [ 82248-59-7 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 8, p. 2169 - 2186
[2] Tetrahedron Letters, 2002, vol. 43, # 31, p. 5435 - 5436
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