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[ CAS No. 2632-65-7 ] {[proInfo.proName]}

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Chemical Structure| 2632-65-7
Chemical Structure| 2632-65-7
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Product Details of [ 2632-65-7 ]

CAS No. :2632-65-7 MDL No. :MFCD00156245
Formula : C10H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :URAARCWOADCWLA-UHFFFAOYSA-N
M.W : 162.23 Pubchem ID :808841
Synonyms :

Calculated chemistry of [ 2632-65-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.49
TPSA : 29.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.88
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.176 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.114 mg/ml ; 0.000701 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.47
Solubility : 0.546 mg/ml ; 0.00337 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2632-65-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2632-65-7 ]

* 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.

  • Upstream synthesis route of [ 2632-65-7 ]
  • Downstream synthetic route of [ 2632-65-7 ]

[ 2632-65-7 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 10220-22-1 ]
  • [ 2632-65-7 ]
YieldReaction ConditionsOperation in experiment
85% With palladium 10% on activated carbon; hydrogen In ethanol at 20℃; for 9 h; Inert atmosphere; Schlenk technique General procedure: The nitrophenyl analogue 7a–7e (7.5 mmol) was dissolved in ethanol (50 mL), and to this solution was added 10percent Pd/C (0.2 g). The reaction mixture was stirred at room temperature under an atmosphere of H2 for 9 h. After completion of the reaction, the resulting mixture was filtered through Celite. The filtrate was concentrated under high vacuum to afford the desired aniline derivatives 8a–8e.
80% With ammonium hydroxide; sodium dithionite In water for 0.25 h; Reflux General procedure: To a solution of 1-(substituted) 4-nitrobenzene IVa,b,e,f(0.01 mol) in NH4OH (20 mL, 30percent), a solution of sodium dithionite(7 g, 0.04 mol) in water (30 mL) was quickly added, the reactionmixture was refluxed for 15 min. After cooling, the crude productwas filtered, washed and crystallized from methylene chloride toyield target compounds Va,b,e,f. 4-(Pyrrolidin-1-yl) aniline Vb
Yield 80percent as yellow oil, (as reported)
[66]
.
55% With sodium hydroxide In ethanol; acetic acid; ethyl acetate 2)
4-(Pyrrolidin-1-yl)-phenylamine (8).
To a solution of 7 in ethanol (20 mL) was added 10 wt percent Pd on carbon (Degussa) (25 mg, 23 .box.mol).
Glacial acetic acid (2-3 drops) was added to the reaction.
The reaction was placed under a H2 atmosphere and stirred for 16 hours, after which the reaction mixture was filtered through a pad of celite.
The filtrate was evaporated, and the residue then dissolved in ethyl acetate (20 mL) and washed with 2N HCl (aq. 15 mL).
The aqueous phase was isolated and then basified by the addition of 2N NaOH (aq. 20 mL).
The aqueous layer was extracted with ethyl acetate (20 mL*2).
The ethyl acetate extracts were dried over anhydrous magnesium sulfate, filtered, and evaporated to give crude 8 as a yellow oil (642 mg, 55percent for 2 steps).
Reference: [1] Bulletin of the Korean Chemical Society, 2015, vol. 36, # 7, p. 1863 - 1873
[2] Bioorganic Chemistry, 2014, vol. 57, p. 65 - 82
[3] Advanced Synthesis and Catalysis, 2018, vol. 360, # 11, p. 2131 - 2137
[4] Patent: US2005/49286, 2005, A1,
[5] Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 1,151
[6] Journal of the American Chemical Society, 1948, vol. 70, p. 2223,2228
[7] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, <1951> 166, 168, [8] Chem.Abstr., 1951, p. 10236
[9] European Journal of Organic Chemistry, 2009, # 14, p. 2243 - 2250
[10] Patent: WO2014/189466, 2014, A1, . Location in patent: Paragraph 000121-000122
[11] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 15, p. 3057 - 3061
[12] Organic Letters, 2017, vol. 19, # 24, p. 6486 - 6489
  • 2
  • [ 6574-15-8 ]
  • [ 2632-65-7 ]
YieldReaction ConditionsOperation in experiment
80% With palladium 10% on activated carbon; hydrazine hydrate In ethanol for 12 h; Reflux The second step: to install a magnetic stir, thermometer, condenser 500mL three-necked flask is addedThe first step in the reaction of 10.0g of 4-nitrophenyl pyrrolidine powder, 1.5g of 10percent mass fraction ofPd / C, was added 150mL ethanol as a solvent, to give a uniform suspension with stirring. After heating to reflux,The suspension was slowly added dropwise 32.0g mass fraction of 80percent hydrazine hydrate, stirring continued at reflux for 12h. ReactionIs completed, the reaction solution was filtered hot to remove Pd / C, the filtrate was concentrated under reduced pressure to 1/4 of its original volume, in a nitrogen atmosphereUnder cooling and crystallization, to give a gray crystalline 4-amino-phenyl pyrrolidine 6.8g, 80percent yield;;
Reference: [1] Patent: CN105503775, 2016, A, . Location in patent: Paragraph 0049
  • 3
  • [ 123-75-1 ]
  • [ 106-40-1 ]
  • [ 2632-65-7 ]
Reference: [1] Synlett, 2004, # 10, p. 1747 - 1750
  • 4
  • [ 22090-26-2 ]
  • [ 2632-65-7 ]
Reference: [1] Nature Chemistry, 2017, vol. 9, # 7, p. 681 - 688
  • 5
  • [ 100-00-5 ]
  • [ 2632-65-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1955, vol. 596, p. 1,151
[2] Journal of the American Chemical Society, 1948, vol. 70, p. 2223,2228
[3] Bioorganic Chemistry, 2014, vol. 57, p. 65 - 82
  • 6
  • [ 1258532-14-7 ]
  • [ 2632-65-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 24, p. 8556 - 8568
  • 7
  • [ 350-46-9 ]
  • [ 2632-65-7 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2015, vol. 36, # 7, p. 1863 - 1873
[2] Patent: CN105503775, 2016, A,
  • 8
  • [ 109-99-9 ]
  • [ 106-50-3 ]
  • [ 2632-65-7 ]
  • [ 50771-64-7 ]
Reference: [1] Tetrahedron Letters, 1990, vol. 31, # 21, p. 2991 - 2994
  • 9
  • [ 586-78-7 ]
  • [ 2632-65-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 15, p. 3057 - 3061
  • 10
  • [ 110-56-5 ]
  • [ 106-50-3 ]
  • [ 2632-65-7 ]
Reference: [1] DRP/DRBP Org.Chem.,
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