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[ CAS No. 633336-81-9 ] 4-(Aminomethyl)-3,5-difluorobenzonitrile

Cat. No.: A251421
Chemical Structure| 633336-81-9
Chemical Structure| 633336-81-9
Structure of 633336-81-9 * Storage: Keep in dark place,Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 250mg $372.00 Inquiry Inquiry
97% 1g $931.00 Inquiry Inquiry
97% 5g $2792.00 Inquiry Inquiry

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* Storage: Keep in dark place,Inert atmosphere,2-8°C

* Shipping: Normal

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Product Details of [ 633336-81-9 ]

CAS No. :633336-81-9 MDL No. :MFCD16876870
Formula : C8H6F2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :GJJOHACEMLNFRG-UHFFFAOYSA-N
M.W : 168.14 Pubchem ID :21905560
Synonyms :

Calculated chemistry of [ 633336-81-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.75
TPSA : 49.81 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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.96 mg/ml ; 0.0236 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 7.98 mg/ml ; 0.0475 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.14 mg/ml ; 0.00083 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 633336-81-9 ]

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