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[ CAS No. 4714-62-9 ] 4-(Methylamino)benzonitrile

Cat. No.: A292749
Chemical Structure| 4714-62-9
Chemical Structure| 4714-62-9
Structure of 4714-62-9 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 250mg $5.00 Inquiry Inquiry
97% 1g $6.00 Inquiry Inquiry
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* Storage: Keep in dark place,Inert atmosphere,Room temperature

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Product Details of [ 4714-62-9 ]

CAS No. :4714-62-9 MDL No. :MFCD00016381
Formula : C8H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JEDXDYXIRZOEKG-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :10964551
Synonyms :

Calculated chemistry of [ 4714-62-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.46
TPSA : 35.82 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.48
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 1.87 mg/ml ; 0.0141 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 3.01 mg/ml ; 0.0228 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.171 mg/ml ; 0.0013 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 4714-62-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4714-62-9 ]

* 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.

  • Downstream synthetic route of [ 4714-62-9 ]
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