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[ CAS No. 404-71-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 404-71-7
Chemical Structure| 404-71-7
Chemical Structure| 404-71-7
Structure of 404-71-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 404-71-7 ]

CAS No. :404-71-7 MDL No. :MFCD00002015
Formula : C7H4FNO Boiling Point : -
Linear Structure Formula :- InChI Key :RIKWVZGZRYDACA-UHFFFAOYSA-N
M.W : 137.11 Pubchem ID :123064
Synonyms :

Calculated chemistry of [ 404-71-7 ]

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 : 34.18
TPSA : 29.43 Ų

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) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.84
Solubility : 0.196 mg/ml ; 0.00143 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.11 mg/ml ; 0.000803 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.314 mg/ml ; 0.00229 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 404-71-7 ]

Signal Word:Danger Class:6.1,3
Precautionary Statements:P261-P280-P305+P351+P338 UN#:3080
Hazard Statements:H225-H301-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 404-71-7 ]

* 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 [ 404-71-7 ]
  • Downstream synthetic route of [ 404-71-7 ]

[ 404-71-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 60456-26-0 ]
  • [ 404-71-7 ]
  • [ 149524-42-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 9, p. 1009 - 1014
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