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[ CAS No. 2646-91-5 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 2646-91-5
Chemical Structure| 2646-91-5
Structure of 2646-91-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2646-91-5 ]

CAS No. :2646-91-5 MDL No. :MFCD00010292
Formula : C7H4F2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :WDBAXYQUOZDFOJ-UHFFFAOYSA-N
M.W : 142.10 Pubchem ID :137664
Synonyms :

Calculated chemistry of [ 2646-91-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.75
TPSA : 17.07 ?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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 2.62
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.14 mg/ml ; 0.00805 mol/l
Class : Soluble
Log S (Ali) : -1.55
Solubility : 4.01 mg/ml ; 0.0282 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.188 mg/ml ; 0.00132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.04

Safety of [ 2646-91-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1989
Hazard Statements:H226-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2646-91-5 ]

* 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 [ 2646-91-5 ]

[ 2646-91-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2646-91-5 ]
  • [ 22259-53-6 ]
  • [1-(2,3-Difluoro-phenyl)-meth-(E)-ylidene]-(1H-indol-3-ylmethyl)-amine [ No CAS ]
  • 2
  • [ 2646-91-5 ]
  • [ 120-35-4 ]
  • 3-(2,3-Difluoro-benzylamino)-4-methoxy-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 219 3-(2,3-Difluoro-benzylamino)-4-methoxy-N-phenyl-benzamide The title compound has been made using the procedure of Example 50, but using 3-amino-4-methoxy-N-phenyl benzamide and 2,3-difluorobenzaldehyde as starting materials, which are commercially available from Aldrich; m.p. 134-135 C.
  • 3
  • [ 17115-51-4 ]
  • [ 1694-31-1 ]
  • [ 2646-91-5 ]
  • tert-butyl 5-methyl-7-(2,3-difluorophenyl)-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylate-1,1-dioxide [ No CAS ]
  • 4
  • [ 17115-51-4 ]
  • [ 1118-84-9 ]
  • [ 2646-91-5 ]
  • allyl 5-methyl-7-(2,3-difluorophenyl)-2,3,4,7-tetrahydrothieno[3,2-b]pyridine-6-carboxylate-1,1-dioxide [ No CAS ]
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