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[ CAS No. 61324-93-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 61324-93-4
Chemical Structure| 61324-93-4
Chemical Structure| 61324-93-4
Structure of 61324-93-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61324-93-4 ]

CAS No. :61324-93-4 MDL No. :MFCD11848442
Formula : C7H6FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZRIKJXDEJYMBEJ-UHFFFAOYSA-N
M.W : 171.13 Pubchem ID :565653
Synonyms :

Calculated chemistry of [ 61324-93-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.71
TPSA : 55.05 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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 1.01 mg/ml ; 0.0059 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.538 mg/ml ; 0.00314 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.13 mg/ml ; 0.00661 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 61324-93-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61324-93-4 ]

* 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.

  • Upstream synthesis route of [ 61324-93-4 ]
  • Downstream synthetic route of [ 61324-93-4 ]

[ 61324-93-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2105-96-6 ]
  • [ 74-88-4 ]
  • [ 61324-93-4 ]
Reference: [1] Chemical Communications, 2003, # 5, p. 578 - 579
[2] Patent: WO2012/169649, 2012, A1, . Location in patent: Page/Page column 184; 185
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