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[ CAS No. 13222-85-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13222-85-0
Chemical Structure| 13222-85-0
Structure of 13222-85-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13222-85-0 ]

CAS No. :13222-85-0 MDL No. :MFCD00048100
Formula : C16H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :BJMLLSSSTGHJJE-UHFFFAOYSA-N
M.W : 254.28 Pubchem ID :139413
Synonyms :

Calculated chemistry of [ 13222-85-0 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.56
TPSA : 43.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 4.04
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 3.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.5
Solubility : 0.0797 mg/ml ; 0.000314 mol/l
Class : Soluble
Log S (Ali) : -3.56
Solubility : 0.0693 mg/ml ; 0.000272 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.33
Solubility : 0.00119 mg/ml ; 0.00000467 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.83

Safety of [ 13222-85-0 ]

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 [ 13222-85-0 ]

* 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 [ 13222-85-0 ]
  • Downstream synthetic route of [ 13222-85-0 ]

[ 13222-85-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 13222-85-0 ]
  • [ 4330-21-6 ]
Reference: [1] Synlett, 2004, # 2, p. 335 - 337
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