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[ CAS No. 64113-86-6 ] 5-Methyl-2-nitrobenzonitrile

Cat. No.: A189858
Chemical Structure| 64113-86-6
Chemical Structure| 64113-86-6
Structure of 64113-86-6 * Storage: Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 64113-86-6 ]

CAS No. :64113-86-6 MDL No. :MFCD00267507
Formula : C8H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :USQNWFKYQFQGLB-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :560743
Synonyms :

Calculated chemistry of [ 64113-86-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.94
TPSA : 69.61 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 0.59
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.809 mg/ml ; 0.00499 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.199 mg/ml ; 0.00122 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.24
Solubility : 0.931 mg/ml ; 0.00574 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 64113-86-6 ]

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

Application In Synthesis of [ 64113-86-6 ]

* 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 [ 64113-86-6 ]
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