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[ CAS No. 869299-63-8 ] 3-Ethyl-4-fluorobenzonitrile

Cat. No.: A108311
Chemical Structure| 869299-63-8
Chemical Structure| 869299-63-8
Structure of 869299-63-8 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 250mg $7.00 Inquiry Inquiry
97% 1g $13.00 Inquiry Inquiry
97% 5g $47.00 Inquiry Inquiry
97% 10g $82.00 Inquiry Inquiry
97% 25g $204.00 Inquiry Inquiry

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Product Details of [ 869299-63-8 ]

CAS No. :869299-63-8 MDL No. :MFCD19441199
Formula : C9H8FN Boiling Point : -
Linear Structure Formula :- InChI Key :RFLBKVBNVUDWDP-UHFFFAOYSA-N
M.W : 149.17 Pubchem ID :57718439
Synonyms :

Calculated chemistry of [ 869299-63-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.89
TPSA : 23.79 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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 3.02
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.296 mg/ml ; 0.00198 mol/l
Class : Soluble
Log S (Ali) : -2.69
Solubility : 0.307 mg/ml ; 0.00206 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0435 mg/ml ; 0.000292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 869299-63-8 ]

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:
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