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[ CAS No. 75115-28-5 ] N3-Benzylpyridine-3,4-diamine

Cat. No.: A146605
Chemical Structure| 75115-28-5
Chemical Structure| 75115-28-5
Structure of 75115-28-5 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $48.00 Inquiry Inquiry
95% 250mg $58.00 Inquiry Inquiry
95% 1g $70.00 Inquiry Inquiry
95% 5g $186.00 Inquiry Inquiry

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* Storage: Keep in dark place,Inert atmosphere,Room temperature

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Product Details of [ 75115-28-5 ]

CAS No. :75115-28-5 MDL No. :MFCD11114581
Formula : C12H13N3 Boiling Point : -
Linear Structure Formula :- InChI Key :SELGUEJXCMDJLV-UHFFFAOYSA-N
M.W : 199.25 Pubchem ID :12542814
Synonyms :

Calculated chemistry of [ 75115-28-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.43
TPSA : 50.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.617 mg/ml ; 0.0031 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.925 mg/ml ; 0.00464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.64
Solubility : 0.00452 mg/ml ; 0.0000227 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 75115-28-5 ]

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:
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