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[ CAS No. 766-16-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 766-16-5
Chemical Structure| 766-16-5
Structure of 766-16-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 766-16-5 ]

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Product Details of [ 766-16-5 ]

CAS No. :766-16-5 MDL No. :MFCD04114145
Formula : C6H6FN Boiling Point : -
Linear Structure Formula :- InChI Key :LEJYGRVERQVBLB-UHFFFAOYSA-N
M.W : 111.12 Pubchem ID :2762819
Synonyms :

Calculated chemistry of [ 766-16-5 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.16
TPSA : 12.89 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.24
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 1.63 mg/ml ; 0.0147 mol/l
Class : Very soluble
Log S (Ali) : -1.06
Solubility : 9.75 mg/ml ; 0.0877 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.261 mg/ml ; 0.00235 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 766-16-5 ]

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

Application In Synthesis of [ 766-16-5 ]

* 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 [ 766-16-5 ]
  • Downstream synthetic route of [ 766-16-5 ]

[ 766-16-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 18437-58-6 ]
  • [ 766-16-5 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1959, vol. <4> 9, p. 164,172
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