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[ CAS No. 348-62-9 ] {[proInfo.proName]}

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Chemical Structure| 348-62-9
Chemical Structure| 348-62-9
Structure of 348-62-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 348-62-9 ]

CAS No. :348-62-9 MDL No. :MFCD00075030
Formula : C6H4ClFO Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZKMUKBBWORLNLA-UHFFFAOYSA-N
M.W : 146.55 Pubchem ID :181975
Synonyms :

Calculated chemistry of [ 348-62-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.43
TPSA : 20.23 ?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) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 2.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.214 mg/ml ; 0.00146 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.367 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.295 mg/ml ; 0.00201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 348-62-9 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 348-62-9 ]

* 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 [ 348-62-9 ]

[ 348-62-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 348-62-9 ]
  • [ 39224-18-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 38, p. 12573 - 12577[2] Angew. Chem., 2018, vol. 130, # 38, p. 12753 - 12757,5
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