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[ CAS No. 4395-73-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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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| 4395-73-7
Chemical Structure| 4395-73-7
Structure of 4395-73-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4395-73-7 ]

CAS No. :4395-73-7 MDL No. :MFCD00025580
Formula : C10H15N Boiling Point : -
Linear Structure Formula :CH(CH3)2C6H4CH2NH2 InChI Key :YQSHYGCCYVPRDI-UHFFFAOYSA-N
M.W : 149.23 Pubchem ID :138221
Synonyms :

Calculated chemistry of [ 4395-73-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.7
TPSA : 26.02 ?2

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) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.548 mg/ml ; 0.00367 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.592 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.0847 mg/ml ; 0.000568 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4395-73-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 UN#:2735
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4395-73-7 ]

* 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 [ 4395-73-7 ]

[ 4395-73-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 389602-62-4 ]
  • [ 4395-73-7 ]
  • [ 68957-94-8 ]
  • [ 389601-53-0 ]
YieldReaction ConditionsOperation in experiment
58% With 4-methyl-morpholine; In dichloromethane; EXAMPLE 47 N-(4-isopropyl-phenylmethyl)-3-(4'-trifluoromethylbiphenyl-2-carbonylamino)-benzoic acid amide Prepared analogously to Example 7 from 3-(4'-trifluoromethylbiphenyl-2-carbonylamino)-benzoic acid and 4-isopropylbenzylamine in dichloromethane with the addition of propanephosphonic acid cycloanhydride and N-methylmorpholine. Yield:58% of theory Rf value:0.67 (silica gel; dichloromethane/ethanol=9:1)
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