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[ CAS No. 118-55-8 ] {[proInfo.proName]}

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Chemical Structure| 118-55-8
Chemical Structure| 118-55-8
Structure of 118-55-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 118-55-8 ]

CAS No. :118-55-8 MDL No. :MFCD00002213
Formula : C13H10O3 Boiling Point : -
Linear Structure Formula :HOC6H4COOC6H5 InChI Key :ZQBAKBUEJOMQEX-UHFFFAOYSA-N
M.W : 214.22 Pubchem ID :8361
Synonyms :

Calculated chemistry of [ 118-55-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.87
TPSA : 46.53 ?2

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) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 3.83
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0247 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (Ali) : -4.5
Solubility : 0.00673 mg/ml ; 0.0000314 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.04
Solubility : 0.0198 mg/ml ; 0.0000923 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.73

Safety of [ 118-55-8 ]

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 [ 118-55-8 ]

* 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 [ 118-55-8 ]
  • Downstream synthetic route of [ 118-55-8 ]

[ 118-55-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 118-55-8 ]
  • [ 875664-25-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 44, p. 13809 - 13813[2] Angew. Chem., 2017, vol. 129, # 44, p. 13997 - 14001,5
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