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[ CAS No. 78881-21-7 ] 4-Amino-3-methylbenzonitrile

Cat. No.: A119705
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 78881-21-7
Chemical Structure| 78881-21-7
Structure of 78881-21-7 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
98% 250mg $6.00 Inquiry Inquiry
98% 1g $14.00 Inquiry Inquiry
98% 5g $32.00 Inquiry Inquiry
98% 25g $143.00 Inquiry Inquiry

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

Quality Control of [ 78881-21-7 ]

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Product Details of [ 78881-21-7 ]

CAS No. :78881-21-7 MDL No. :MFCD02093969
Formula : C8H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :MBZDCUMFFPWLTJ-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :7010316
Synonyms :

Calculated chemistry of [ 78881-21-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.53
TPSA : 49.81 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 : Yes
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.51 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -1.61
Solubility : 3.21 mg/ml ; 0.0243 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.442 mg/ml ; 0.00334 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 78881-21-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:3439
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 78881-21-7 ]

* 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 [ 78881-21-7 ]
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