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[ CAS No. 348-59-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 348-59-4
Chemical Structure| 348-59-4
Structure of 348-59-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 348-59-4 ]

CAS No. :348-59-4 MDL No. :MFCD00060656
Formula : C6H3Cl2F Boiling Point : -
Linear Structure Formula :- InChI Key :BJQTYCQGIXZSNM-UHFFFAOYSA-N
M.W : 164.99 Pubchem ID :136173
Synonyms :

Calculated chemistry of [ 348-59-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.42
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0547 mg/ml ; 0.000332 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.148 mg/ml ; 0.000895 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0208 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 348-59-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501 UN#:N/A
Hazard Statements:H227-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 348-59-4 ]

* 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.

  • Downstream synthetic route of [ 348-59-4 ]

[ 348-59-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 95-82-9 ]
  • [ 348-59-4 ]
YieldReaction ConditionsOperation in experiment
95% General procedure: 14 Typical continuous diazotization procedure: Material A (50 mL of aqueous solution containing amine (100 mmol), fluoroboric acid (120 mmol), hydrochloric acid (180 mmol)), and material B (50 mL of aqueous solution containing sodium nitrite (105 mmol)) were pumped into the T-joint at 4 mL/min, respectively, after a residence time of about 15 s at 25 C in a reacting tube, the mixture flowed through the outlet and accumulated in the cooling vessel. Vigorous stirring was maintained. The solid was filtered with suction after the slurry was cooled to -5 C. The solid was washed with methanol and then dried in vacuo to yield the corresponding diazonium tetrafluoroborate. 15 Typical continuous fluorodediazoniation procedure: Slurry of the diazonium tetrafluoroborate prepared as above in 300 mL of cosolvent was introduced into a reacting tube continuously at a flow rate of 4 mL/min. The mixture was maintained for 1 min at setting temperature and then cooled in the tandem tube. The collected liquid was washed with aqueous NaOH and water, nearly colorless liquid was obtained.
  • 2
  • [ 348-59-4 ]
  • [ 124-41-4 ]
  • [ 583-78-8 ]
  • 3
  • [ 348-59-4 ]
  • [ 124-41-4 ]
  • [ 583-78-8 ]
  • [ 1984-58-3 ]
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