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[ CAS No. 93012-36-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 93012-36-3
Chemical Structure| 93012-36-3
Structure of 93012-36-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 93012-36-3 ]

CAS No. :93012-36-3 MDL No. :MFCD28123769
Formula : C16H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :HCUNISHLIXGFFA-UHFFFAOYSA-N
M.W : 270.28 Pubchem ID :258012
Synonyms :

Calculated chemistry of [ 93012-36-3 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 75.73
TPSA : 74.6 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 3.37
Log Po/w (MLOGP) : 3.19
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0806 mg/ml ; 0.000298 mol/l
Class : Soluble
Log S (Ali) : -4.02
Solubility : 0.0256 mg/ml ; 0.0000948 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.44
Solubility : 0.00988 mg/ml ; 0.0000366 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.1

Safety of [ 93012-36-3 ]

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 [ 93012-36-3 ]

* 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 [ 93012-36-3 ]
  • Downstream synthetic route of [ 93012-36-3 ]

[ 93012-36-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 99-94-5 ]
  • [ 93012-36-3 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 11, p. 10173 - 10179
  • 2
  • [ 90-14-2 ]
  • [ 87808-49-9 ]
  • [ 93012-36-3 ]
  • [ 116495-70-6 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1231,1233
  • 3
  • [ 2305-36-4 ]
  • [ 93012-36-3 ]
Reference: [1] Helvetica Chimica Acta, 1946, vol. 29, p. 922,924
  • 4
  • [ 1576-67-6 ]
  • [ 93012-36-3 ]
Reference: [1] Chemische Berichte, 1954, vol. 87, p. 1469,1475
  • 5
  • [ 583-68-6 ]
  • [ 93012-36-3 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1231,1233
  • 6
  • [ 42872-73-1 ]
  • [ 93012-36-3 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1231,1233
  • 7
  • [ 7697-27-0 ]
  • [ 93012-36-3 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 1231,1233
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