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[ CAS No. 4760-34-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4760-34-3
Chemical Structure| 4760-34-3
Structure of 4760-34-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4760-34-3 ]

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Product Details of [ 4760-34-3 ]

CAS No. :4760-34-3 MDL No. :MFCD00192314
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :CH3NHC6H4NH2 InChI Key :RPKCLSMBVQLWIN-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :78498
Synonyms :

Calculated chemistry of [ 4760-34-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.15
TPSA : 38.05 ?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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.8
Solubility : 1.94 mg/ml ; 0.0159 mol/l
Class : Very soluble
Log S (Ali) : -1.63
Solubility : 2.89 mg/ml ; 0.0236 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.454 mg/ml ; 0.00372 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 4760-34-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4760-34-3 ]

* 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.

  • Downstream synthetic route of [ 4760-34-3 ]

[ 4760-34-3 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 64-17-5 ]
  • [ 100-52-7 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 2
  • [ 120-51-4 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 3
  • [ 4760-34-3 ]
  • hydroxymethyl JandaJelTM resin-bound benzoyl ester [ No CAS ]
  • [ 2622-63-1 ]
  • 4
  • [ 100-52-7 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
YieldReaction ConditionsOperation in experiment
97% With sodium metabisulfite; In N,N-dimethyl-formamide;Reflux; 8.4 g of compound c1, 7 g of benzaldehyde, 13gSodium metabisulfite,200mL dimethylformamide was added to the reaction flask Medium, reflux overnight. After the reaction is finished, cool to room temperature.Pour the reaction solution into 500 mL of ice water with stirring.Solid precipitated, suction filtered, and washed with ethanol, petroleum ether,Drying gave a solid, Compound d1 (11.3 g, yield 97percent).
94% With Ag2CO3/celite; In ethanol; at 70℃; for 3h; General procedure: To a mixture of 1,2-phenylenediamines (1.0 mmol) andaldehydes (1.1 mmol) in ethanol, 25 mol percent of Ag2CO3/Celite (3 mL) was added. The resulting mixture was stirredat 70 °C for 3 h. After this time, the reaction mixture wasdiluted with ethanol (50 mL) and the catalyst was separatedby filtration. Water was then added to the organic layer, andthe products were filtered and washed with water. All of theproducts are known compounds and characterized easily bycomparison with melting point, IR, [1?6] H NMR spectraldata reported in literature.
90% In water; N,N-dimethyl-formamide; at 80℃; General procedure: An ortho-phenylenediamine derivative 3 (1.0 mmol; 1.0 equiv) and an aldehyde 4 (1.0 mmol; 1.0 equiv) were dissolved in wet DMF (DMF 9.0 mL, H2O 1.0 mL). The resulting reaction mixture was stirred at 80°C in an open flask, and the reaction progress was monitored by TLC. On the complete consumption of 3, the reaction mixture was cooled to room temperature and concentrated under reduced pressure. The crude product obtained was purified by column chromatography on silica gel to afford the corresponding benzimidazole 5.
  • 5
  • [ 4760-34-3 ]
  • [ 100-51-6 ]
  • [ 2622-63-1 ]
  • 6
  • [ 65-85-0 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 7
  • [ 1455-21-6 ]
  • [ 91760-66-6 ]
  • [ 4760-34-3 ]
  • S-nonyl 4-(1-methyl-benzimidazol-2-yl)-3-bromothiobenzoate [ No CAS ]
  • 8
  • [ 110-96-3 ]
  • [ 91760-66-6 ]
  • [ 4760-34-3 ]
  • N,N-diisobutyl-4-(1-methyl-benzimidazol-2-yl)-3-bromobenzamide [ No CAS ]
  • 9
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 10
  • [ 100-47-0 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 11
  • [ 4760-34-3 ]
  • [ 100-46-9 ]
  • [ 2622-63-1 ]
YieldReaction ConditionsOperation in experiment
83% With acide 2,4,6-trihydroxybenzoique; oxygen; In toluene; at 70℃; under 750.075 Torr; for 24h;Green chemistry; General procedure: To a two-necked flask, benzylamine derivatives 1 (4.5 mmol), o-phenylenediamine derivatives 2 (3.0 mmol), 4,6-dihydroxysalicylic acid (10 mol%), and distilled toluene (1.0 mL) were added, and then the reaction vessel was connected to an O2 balloon at room temperature. The mixture was stirred at 70 C under an O2 atmosphere for 24 h. The resulting mixture was transferred into a round-bottom flask using methanol (MeOH) and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (basified with Et3N (25 wt%) (eluent: hexane/EtOAc with 1.0 v/v% Et3N) to give the product 3.
  • 12
  • [ 55589-47-4 ]
  • [ 4760-34-3 ]
  • [ 1269771-55-2 ]
YieldReaction ConditionsOperation in experiment
76.5% With sulfur; In dimethyl sulfoxide; at 20 - 60℃; for 2.08333h; To a solution of <strong>[55589-47-4]3-methylpyridine-2-carbaldehyde</strong> (1 .00 g, 8.26 mmol) in DMSO (16 mL) was added /V-methylbenzene-1 ,2-diamine (1.01 g, 8.26 mmol). The reaction mixture was stirred at room temperature for 5 minutes, and then sulfur was added (8.26 mmol). After being degassed with nitrogen, the reaction mixture was warmed up to 60 °C and stirred for 2 hours. The reaction mixture was cooled to RT and added to a bi- phasic stirred solution of DCM and water (80 mL ea). The resulting emulsion was extracted with DCM (2 x 40 mL) and the combined organics were washed with water (3 x 40 mL), dried over MgS04, filtered and stripped to a red gum. The crude product was purified by flash column chromatography (40 g silica gel, 0-6 percent MeOH/DCM) to provide the title compound (1 .41 g, 76.5 percent).
  • 13
  • [ 118289-17-1 ]
  • [ 4760-34-3 ]
  • [ 1269771-39-2 ]
YieldReaction ConditionsOperation in experiment
40% With sulfur; In 1,1-dimethoxyethane; at 65 - 85℃; for 1.5h; To a solution of <strong>[118289-17-1]2-bromopyridine-4-carboxaldehyde</strong> (128 mg, 0.688 mmol) in DMA (3 mL) was added /V-methyl-O-phenylenediamine (84 mg, 0.688 mmol) followed by sulfur (22 mg, 0.688 mmol) and the mixture stirred at 65 °C for 1 hour, followed by heating to 85 °C for 30 mins. The reaction was cooled and quenched with water (10 ml_), extracted with EtOAc (25 ml_), dried over MgS04, filtered and stripped to a dark oil. The crude product was purified by Biotage flash chromatography (25 S, eluting with 20- 50 percent EtOAc / heptane over 10 CV, then holding for 2 CV) to afford the title compound (80 mg, 40 percent) as a pale brown solid. 1H NMR (400 MHz, DMSO-d6) d ppm 3.98 (s, 3 H) 7.29 - 7.35 (m, 1 H) 7.35 - 7.44 (m, 1 H) 7.71 (d, J=7.8 Hz, 1 H) 7.76 (d, J=7.6 Hz, 1 H) 7.97 (d, J=5.1 Hz, 1 H) 8.13 (s, 1 H) 8.61 (d, J=5.1 Hz, 1 H).
  • 14
  • [ 4760-34-3 ]
  • benzoyl dimethyl phosphate sodium salt [ No CAS ]
  • [ 2622-63-1 ]
  • 15
  • [ 4760-34-3 ]
  • [ 614-21-1 ]
  • [ 2622-63-1 ]
  • 16
  • [ 1003-61-8 ]
  • [ 4760-34-3 ]
  • 5-(1-methyl-1H-benzo[d]imidazol-2-yl)thiazol-2-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% at 125℃; for 4h;Inert atmosphere; Prepared from N-methyl-1,2-phenylenediamine (0.548 g, 4.49 mmol), <strong>[1003-61-8]2-aminothiazole-5-carbaldehyde</strong> (0.512 g, 4.00 mmol), and PEG-400 (0.100 mL) using a reaction temperature of 125 C. The crude mixture was then dissolved in DCM/methanol and adsorbed onto silica gel. The adsorbed material was partially purified by flash column chromatography on silica gel using a gradient mixture of 0 to 10% (2 M ammonia in methanol) in dichloromethane. Chromatography was repeated using the same conditions to provide 22b (0.59 g, 64%) as a yellow solid.
  • 17
  • [ 4760-34-3 ]
  • [ 100-46-9 ]
  • [ 1632-83-3 ]
  • [ 2622-63-1 ]
  • 18
  • [ 93-97-0 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
YieldReaction ConditionsOperation in experiment
99% In 1-methyl-pyrrolidin-2-one; water; at 445℃; under 187519.0 Torr; for 0.00277778h;Supercritical conditions; Under the same conditions as in Example 1-5 except that N-methyl-1,2-phenylenediamine (manufactured by Sigma-Aldrich) and benzoic acid hydride (manufactured by Tokyo Chemical Industry Co., Ltd.) were used at a pressure of 25 MPa, (13) was carried out in supercritical water. As a result, the reaction time was 10 seconds, and the yield was 99percent
  • 19
  • [ 4657-12-9 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
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