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[ CAS No. 14062-29-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14062-29-4
Chemical Structure| 14062-29-4
Chemical Structure| 14062-29-4
Structure of 14062-29-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14062-29-4 ]

CAS No. :14062-29-4 MDL No. :MFCD07787498
Formula : C10H11ClO2 Boiling Point : -
Linear Structure Formula :CH3CH2OCOCH2C6H4Cl InChI Key :-
M.W : 198.65 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 14062-29-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.12
TPSA : 26.3 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 2.45
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.25 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.204 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0248 mg/ml ; 0.000125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 14062-29-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14062-29-4 ]

* 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 [ 14062-29-4 ]
  • Downstream synthetic route of [ 14062-29-4 ]

[ 14062-29-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 623-73-4 ]
  • [ 108-90-7 ]
  • [ 14062-24-9 ]
  • [ 40061-54-9 ]
  • [ 14062-29-4 ]
Reference: [1] Organometallics, 2017, vol. 36, # 1, p. 172 - 179
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