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[ CAS No. 17071-24-8 ] 1-(3-Amino-4-methylphenyl)ethanone

Cat. No.: A263830
Chemical Structure| 17071-24-8
Chemical Structure| 17071-24-8
Structure of 17071-24-8 * Storage: Keep in dark place,Inert atmosphere,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 100mg $35.00 Inquiry Inquiry
95% 250mg $46.00 Inquiry Inquiry
95% 1g $90.00 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 [ 17071-24-8 ]

CAS No. :17071-24-8 MDL No. :MFCD07787585
Formula : C9H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :MCQYTLIHRDCHHT-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :342914
Synonyms :

Calculated chemistry of [ 17071-24-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.01
TPSA : 43.09 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 5.62 mg/ml ; 0.0377 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 15.4 mg/ml ; 0.103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.27 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 17071-24-8 ]

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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