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[ CAS No. 1205-39-6 ] 2-Methyl-N-phenylaniline

Cat. No.: A150258
Chemical Structure| 1205-39-6
Chemical Structure| 1205-39-6
Structure of 1205-39-6 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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* Storage: Keep in dark place,Inert atmosphere,Room temperature

* Shipping: Normal

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Product Details of [ 1205-39-6 ]

CAS No. :1205-39-6 MDL No. :MFCD01318642
Formula : C13H13N Boiling Point : -
Linear Structure Formula :NH(C6H5)2CH2 InChI Key :JTMODJXOTWYBOZ-UHFFFAOYSA-N
M.W : 183.25 Pubchem ID :10986946
Synonyms :

Calculated chemistry of [ 1205-39-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.95
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.72
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.24
Consensus Log Po/w : 3.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.0276 mg/ml ; 0.000151 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0397 mg/ml ; 0.000217 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.35
Solubility : 0.000813 mg/ml ; 0.00000444 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.59

Safety of [ 1205-39-6 ]

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