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[ CAS No. 79868-19-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 79868-19-2
Chemical Structure| 79868-19-2
Chemical Structure| 79868-19-2
Structure of 79868-19-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 79868-19-2 ]

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Product Details of [ 79868-19-2 ]

CAS No. :79868-19-2 MDL No. :MFCD03206821
Formula : C13H20N2O Boiling Point : -
Linear Structure Formula :- InChI Key :YZZJRTKRDSVWQU-UHFFFAOYSA-N
M.W :220.31 Pubchem ID :16641287
Synonyms :

Calculated chemistry of [ 79868-19-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 6
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.97
TPSA : 46.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.486 mg/ml ; 0.00221 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.172 mg/ml ; 0.00078 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0416 mg/ml ; 0.000189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 79868-19-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 79868-19-2 ]

* 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 [ 79868-19-2 ]

[ 79868-19-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 79868-22-7 ]
  • [ 79868-19-2 ]
YieldReaction ConditionsOperation in experiment
80% With hydrogen In ethanol for 3h;
With hydrogenchloride; acetic acid; tin(ll) chloride
  • 2
  • [ 122-04-3 ]
  • [ 79868-19-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / 20percent (w/v) K2CO3 / tetrahydrofuran / 12 h / Heating 2: 80 percent / H2 / 5percent Pd/C / ethanol / 3 h / 2327.2 Torr
  • 3
  • [ 142-84-7 ]
  • [ 79868-19-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 70 percent / 20percent (w/v) K2CO3 / tetrahydrofuran / 12 h / Heating 2: 80 percent / H2 / 5percent Pd/C / ethanol / 3 h / 2327.2 Torr
Multi-step reaction with 2 steps 2: tin (II)-chloride; aqueous hydrochloric acid; acetic acid
  • 4
  • [ 122-04-3 ]
  • [ 79868-19-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: tin (II)-chloride; aqueous hydrochloric acid; acetic acid
YieldReaction ConditionsOperation in experiment
Some further compounds of the amino-benzamide type contemplated within this invention are the following: 1. 4-amino-N-phenyl-benzamide; [4-aminobenzanilide] 2. 4-amino-N-cyclohexyl-benzamide 3. 4-amino-N-amyl-benzamide; [4-amino-N-(n-pentyl)-benzamide] 4. 4-amino-N-benzyl-benzamide 5. 4-amino-N,N-(di-n-propyl)-benzamide 6. 4-amino-N-(n-hexyl)-benzamide 7. 4-amino-N-(n-butyl)-benzamide
  • 6
  • palladium active charcoal [ No CAS ]
  • [ 79868-22-7 ]
  • [ 79868-19-2 ]
YieldReaction ConditionsOperation in experiment
In ethanol 1.b (b) (b) p-Aminobenzoic acid dipropylamide An amount of 44.3 gm (0.2 mol) of the p-nitrobenzoic acid dipropylamide from step (a) was dissolved in 500 ml of ethanol and, after addition of 5 gm of palladium active charcoal (5%), hydrogenated at 50° C. and 60 bar pressure. After filtration, evaporation of the ethanol solution, and recrystallization of the residue (34.1 gm) from ether, 26.7 gm of p-aminobenzoic acid dipropylamide with a melting point of 78°-79° C. were obtained. By use of procedures analogous to those described above, the following compounds were prepared:
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