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[ CAS No. 4152-90-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4152-90-3
Chemical Structure| 4152-90-3
Chemical Structure| 4152-90-3
Structure of 4152-90-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4152-90-3 ]

CAS No. :4152-90-3 MDL No. :MFCD00040752
Formula : C7H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :BJFPYGGTDAYECS-UHFFFAOYSA-N
M.W : 141.60 Pubchem ID :77802
Synonyms :

Calculated chemistry of [ 4152-90-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.13
TPSA : 26.02 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 0.886 mg/ml ; 0.00626 mol/l
Class : Soluble
Log S (Ali) : -1.84
Solubility : 2.04 mg/ml ; 0.0144 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.131 mg/ml ; 0.000927 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4152-90-3 ]

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 [ 4152-90-3 ]

* 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 [ 4152-90-3 ]
  • Downstream synthetic route of [ 4152-90-3 ]

[ 4152-90-3 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 766-84-7 ]
  • [ 4152-90-3 ]
YieldReaction ConditionsOperation in experiment
98 %Chromat. at 35℃; for 5 h; General procedure: In a 25mL round bottom flask, CuNP/WS was added into amixed solution containing 5mL doubly distilled water and 1 mmol nitroarene or benzonitrile. Next, 4 mmol NaBH4 was added in 4 portions to the reaction mixture and stirredat room temperature for the appropriate amount of time. The progress of the reaction was monitored by TLC [usingethyl acetate/n-hexane as eluent: 1/5]. After completion of the reaction, the reaction mixture was filtered off and thecatalyst rinsed twice with dichloromethane. The organic extracts were washed with H2O, dried over MgSO4 and evaporated in vacuo to give corresponding amines.
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 1, p. 221 - 228
[2] ChemSusChem, 2017, vol. 10, # 5, p. 842 - 846
[3] Journal of the American Chemical Society, 2017, vol. 139, # 38, p. 13554 - 13561
[4] Journal of Medicinal Chemistry, 2017, vol. 60, # 19, p. 7965 - 7983
[5] Inorganic and Nano-Metal Chemistry, 2018, vol. 48, # 3, p. 176 - 181
  • 2
  • [ 587-04-2 ]
  • [ 873-63-2 ]
  • [ 4152-90-3 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
  • 3
  • [ 34158-71-9 ]
  • [ 4152-90-3 ]
Reference: [1] Journal fuer Praktische Chemie/Chemiker-Zeitung, 1994, vol. 336, # 8, p. 695 - 697
[2] Journal of the Chemical Society, 1932, p. 696,703
[3] Journal of the American Chemical Society, 1933, vol. 55, p. 3847,3878 Anm.
  • 4
  • [ 126799-85-7 ]
  • [ 4152-90-3 ]
Reference: [1] New Journal of Chemistry, 2018, vol. 42, # 23, p. 18881 - 18888
[2] Journal of Organic Chemistry, 2008, vol. 73, # 5, p. 1919 - 1924
[3] Green Chemistry, 2009, vol. 11, # 12, p. 1973 - 1978
  • 5
  • [ 620-20-2 ]
  • [ 4152-90-3 ]
YieldReaction ConditionsOperation in experiment
49.0 g (73% based on 3-chlorobenzyl chloride) With hydrogenchloride; sodium hydroxide; tetrabutylammomium bromide; benzaldehyde In chlorobenzene EXAMPLE 2
Into a 1 l four-necked flask equipped with a stirrer, a thermometer and a reflux condenser, 728 g of a 7percent aqueous ammonium solution (3.0 mols in terms of NH3) and, while maintaining the internal temperature of the flask at 70° to 75° C., 80.5 g (0.50 mol) of 3-chlorobenzyl chloride and 53 g (0.5 mol) of benzaldehyde and 0.1 g of tetrabutylammonium bromide were admixed thereinto, followed by a reaction for 4 hours.
After completion of the reaction, the reaction mixture was left to stand for a short time, and a separated oil phase was collected.
Separately, into a 1 l four-necked flask, 548 g of a 5percent hydrochloric acid (0.75 mol in terms of HCl) and 300 g of chlorobenzene were charged.
The oil phase separated as mentioned above was added thereto, and stirred at 80° C. for 30 minutes.
Then, a chlorobenzene phase was collected by separation, mixed with 150 g of fresh chlorobenzene and 69 g (0.83 mol) of a 48percent sodium hydroxide aqueous solution, and reacted.
An oil phase formed after the reaction was collected by separation, washed and dried according to a conventional method, and distilled under a reduced pressure of 20 Torr to obtain 49.0 g (73percent based on 3-chlorobenzyl chloride) of 3-chlorobenzylamine as a fraction of 113° C.
Reference: [1] Patent: US5210303, 1993, A,
  • 6
  • [ 96967-52-1 ]
  • [ 4152-90-3 ]
YieldReaction ConditionsOperation in experiment
86.1 %Chromat.
Stage #1: With hydrogenchloride; hydroxyammonium sulfate In water; toluene at 20℃; for 0.5 h;
Stage #2: With sodium hydroxide In water; toluene
At room temperature, 2.07 parts by weight of 1,3,5-tris(3-chlorobenzyl)-1,3,5-hexahydrotriazine, 15 parts by weight of toluene, 5.04 parts by weight of a 24 wtpercent aqueous hydroxylamine sulfate solution and 1.40 parts by weight of 35 wtpercent hydrochloric acid were stirred for 30 minutes. The mixture was adjusted to pH 13.1 by an addition of 6.16 parts by weight of a 27 wtpercent aqueous sodium hydroxide solution, and then subjected to a phase separation treatment to obtain a toluene layer containing 3-chlorobenzylamine and an aqueous layer. The aqueous layer thus obtained was extracted twice with 10 parts by weight and 5 parts by weight of toluene, and the obtained toluene layers were combined with the previously obtained toluene layer to obtain 31.50 parts by weight of a toluene solution containing 3-chlorobenzylamine (content: 5.21 wtpercent; GC method). The yield of 3-chlorobenzylamine was 86.1percent (based on 1,3,5-tris(3-chlorobenzyl)-1,3,5-hexahydrotriazine).
Reference: [1] Patent: EP1961733, 2008, A1, . Location in patent: Page/Page column 8
[2] Patent: EP1961733, 2008, A1, . Location in patent: Page/Page column 8; 9
[3] Patent: EP1961733, 2008, A1, . Location in patent: Page/Page column 9
  • 7
  • [ 2039-85-2 ]
  • [ 4152-90-3 ]
Reference: [1] ChemSusChem, 2018, vol. 11, # 13, p. 2221 - 2228
  • 8
  • [ 97731-99-2 ]
  • [ 75-18-3 ]
  • [ 4152-90-3 ]
Reference: [1] Journal of the American Chemical Society, 1985, vol. 107, # 25, p. 7572 - 7577
  • 9
  • [ 766-84-7 ]
  • [ 129041-31-2 ]
  • [ 161723-68-8 ]
  • [ 4152-90-3 ]
Reference: [1] Applied Organometallic Chemistry, 2018, vol. 32, # 9,
  • 10
  • [ 873-63-2 ]
  • [ 4152-90-3 ]
Reference: [1] ChemCatChem, 2018, vol. 10, # 9, p. 1993 - 1997
  • 11
  • [ 766-84-7 ]
  • [ 129041-31-2 ]
  • [ 4152-90-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1926, vol. 449, p. 264
  • 12
  • [ 766-80-3 ]
  • [ 4152-90-3 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 1414 - 1416
  • 13
  • [ 540-69-2 ]
  • [ 587-04-2 ]
  • [ 4152-90-3 ]
Reference: [1] Journal of the Karnatak University, 1957, vol. 2, p. 19,26
  • 14
  • [ 100-46-9 ]
  • [ 4152-90-3 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 16, p. 3804 - 3809
  • 15
  • [ 201230-82-2 ]
  • [ 4152-90-3 ]
  • [ 74572-29-5 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 9, p. 2595 - 2598
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