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[ CAS No. 681128-50-7 ] {[proInfo.proName]}

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Chemical Structure| 681128-50-7
Chemical Structure| 681128-50-7
Structure of 681128-50-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 681128-50-7 ]

CAS No. :681128-50-7 MDL No. :MFCD08706411
Formula : C10H16FNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YGWZXQOYEBWUTH-NKWVEPMBSA-N
M.W : 233.24 Pubchem ID :9942734
Synonyms :

Calculated chemistry of [ 681128-50-7 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.42
TPSA : 66.84 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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 1.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.83
Solubility : 3.46 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -2.28
Solubility : 1.22 mg/ml ; 0.00521 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.42
Solubility : 87.7 mg/ml ; 0.376 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.24

Safety of [ 681128-50-7 ]

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

Application In Synthesis of [ 681128-50-7 ]

* 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 [ 681128-50-7 ]
  • Downstream synthetic route of [ 681128-50-7 ]

[ 681128-50-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 647857-39-4 ]
  • [ 681128-50-7 ]
Reference: [1] Patent: WO2011/130383, 2011, A1, . Location in patent: Page/Page column 86
  • 2
  • [ 114676-69-6 ]
  • [ 681128-50-7 ]
Reference: [1] Patent: WO2011/130383, 2011, A1,
  • 3
  • [ 2584-71-6 ]
  • [ 681128-50-7 ]
Reference: [1] Patent: WO2011/130383, 2011, A1,
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