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[ CAS No. 437-82-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 437-82-1
Chemical Structure| 437-82-1
Structure of 437-82-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 437-82-1 ]

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Product Details of [ 437-82-1 ]

CAS No. :437-82-1 MDL No. :MFCD00142846
Formula : C7H6F2O Boiling Point : -
Linear Structure Formula :- InChI Key :IOBWAHRFIPQEQL-UHFFFAOYSA-N
M.W : 144.12 Pubchem ID :2736897
Synonyms :

Calculated chemistry of [ 437-82-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.85
TPSA : 9.23 ?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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.67
Consensus Log Po/w : 2.45

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 : 0.538 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (Ali) : -1.91
Solubility : 1.76 mg/ml ; 0.0122 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.126 mg/ml ; 0.000871 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 437-82-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 437-82-1 ]

* 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 [ 437-82-1 ]

[ 437-82-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 437-82-1 ]
  • [ 363-47-3 ]
Reference: [1] Journal of Pharmacy and Pharmacology, 1993, vol. 45, # 8, p. 736 - 744
[2] Journal of the American Chemical Society, 1941, vol. 63, p. 2204,2208
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