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[ CAS No. 42444-14-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 42444-14-4
Chemical Structure| 42444-14-4
Chemical Structure| 42444-14-4
Structure of 42444-14-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 42444-14-4 ]

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Product Details of [ 42444-14-4 ]

CAS No. :42444-14-4 MDL No. :MFCD01631411
Formula : C9H9FO Boiling Point : -
Linear Structure Formula :- InChI Key :XAMNMGLEJNLUIH-UHFFFAOYSA-N
M.W : 152.17 Pubchem ID :2774569
Synonyms :

Calculated chemistry of [ 42444-14-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.56
TPSA : 17.07 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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.572 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.33 mg/ml ; 0.00876 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0631 mg/ml ; 0.000415 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 42444-14-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42444-14-4 ]

* 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 [ 42444-14-4 ]

[ 42444-14-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 42444-14-4 ]
  • [ 1241682-49-4 ]
  • [ 1241682-38-1 ]
YieldReaction ConditionsOperation in experiment
85% ee Stage #1: 1-(3-fluoro-4-methylphenyl)ethan-1-one With 2-Hydroxybenzylamine; C24H34N2O2 In toluene at 110℃; for 72h; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 24h; Overall yield = 58 %;
  • 2
  • [ 177756-62-6 ]
  • [ 42444-14-4 ]
  • C17H14F2O [ No CAS ]
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