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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 Citations

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   1~10

  • 1
  • [ 64-17-5 ]
  • [ 100-52-7 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 2
  • [ 65-85-0 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 3
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 4
  • [ 100-47-0 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
  • 5
  • [ 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.
  • 6
  • [ 4760-34-3 ]
  • benzoyl dimethyl phosphate sodium salt [ No CAS ]
  • [ 2622-63-1 ]
  • 7
  • [ 4760-34-3 ]
  • [ 614-21-1 ]
  • [ 2622-63-1 ]
  • 8
  • [ 4760-34-3 ]
  • [ 100-46-9 ]
  • [ 1632-83-3 ]
  • [ 2622-63-1 ]
  • 9
  • [ 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
  • 10
  • [ 4657-12-9 ]
  • [ 4760-34-3 ]
  • [ 2622-63-1 ]
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