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[ CAS No. 508203-48-3 ] 2,3-Difluoro-4-methylbenzonitrile

Cat. No.: A365450
Chemical Structure| 508203-48-3
Chemical Structure| 508203-48-3
Structure of 508203-48-3 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 508203-48-3 ]

CAS No. :508203-48-3 MDL No. :MFCD06660243
Formula : C8H5F2N Boiling Point : -
Linear Structure Formula :- InChI Key :WENILJFVUHUBBV-UHFFFAOYSA-N
M.W : 153.13 Pubchem ID :17750692
Synonyms :

Calculated chemistry of [ 508203-48-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.04
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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.99
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.398 mg/ml ; 0.0026 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.693 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0592 mg/ml ; 0.000386 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 508203-48-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:
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