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

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Quality Control of [ 4760-34-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4760-34-3 ]

SDS Specification

Alternatived Products of [ 4760-34-3 ]

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 1~13

1
[ 64-17-5 ]
[ 100-52-7 ]
[ 4760-34-3 ]
[ 2622-63-1 ]

Reference： [1]Chemische Berichte,1892,vol. 25,p. 2826

2
[ 120-51-4 ]
[ 4760-34-3 ]
[ 2622-63-1 ]

Reference： [1]Tetrahedron Letters,2004,vol. 45,p. 313 - 316

3
[ 4760-34-3 ]
hydroxymethyl JandaJel^TM resin-bound benzoyl ester [ No CAS ]
[ 2622-63-1 ]

Reference： [1]Tetrahedron Letters,2004,vol. 45,p. 313 - 316

4
[ 100-52-7 ]
[ 4760-34-3 ]
[ 2622-63-1 ]

Yield	Reaction Conditions	Operation 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.

Reference： [1]Patent: CN108774266,2018,A .Location in patent: Paragraph 0070; 0071; 0075
[2]Journal of the Iranian Chemical Society,2015,vol. 12,p. 1281 - 1285
[3]Tetrahedron,2015,vol. 71,p. 532 - 538
[4]Organic and Biomolecular Chemistry,2013,vol. 11,p. 3776 - 3780
[5]Monatshefte fur Chemie,2009,vol. 140,p. 375 - 380
[6]Tetrahedron Letters,2007,vol. 48,p. 5239 - 5242
[7]Synlett,2004,p. 1832 - 1834
[8]Synthetic Communications,2011,vol. 41,p. 2304 - 2308

5
[ 65-85-0 ]
[ 4760-34-3 ]
[ 2622-63-1 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 2883 - 2886

6
[ 4760-34-3 ]
[ 2622-63-1 ]

Reference： [1]Tetrahedron Letters,1999,vol. 40,p. 4119 - 4122

7
[ 100-47-0 ]
[ 4760-34-3 ]
[ 2622-63-1 ]

Reference： [1]Synlett,2009,p. 63 - 66

8
[ 4760-34-3 ]
[ 100-46-9 ]
[ 2622-63-1 ]

Yield	Reaction Conditions	Operation 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.

Reference： [1]Organic Letters,2017,vol. 19,p. 5629 - 5632
[2]Organic Letters,2012,vol. 14,p. 5948 - 5951
[3]European Journal of Organic Chemistry,2016,vol. 2016,p. 1025 - 1032
[4]Heterocycles,2018,vol. 97,p. 842 - 853
[5]Chemistry - A European Journal,2015,vol. 21,p. 12606 - 12610
[6]Organic and Biomolecular Chemistry,2013,vol. 11,p. 3776 - 3780
[7]Green Chemistry,2013,vol. 15,p. 2713 - 2717
[8]Angewandte Chemie - International Edition,2011,vol. 50,p. 657 - 660

9
[ 4760-34-3 ]
benzoyl dimethyl phosphate sodium salt [ No CAS ]
[ 2622-63-1 ]

Reference： [1]RSC Advances,2014,vol. 4,p. 3768 - 3773

10
[ 4760-34-3 ]
[ 614-21-1 ]
[ 2622-63-1 ]

Reference： [1]Organic and Biomolecular Chemistry,2015,vol. 13,p. 4289 - 4295

11
[ 4760-34-3 ]
[ 100-46-9 ]
[ 1632-83-3 ]
[ 2622-63-1 ]

Reference： [1]European Journal of Organic Chemistry,2016,vol. 2016,p. 1025 - 1032

12
[ 93-97-0 ]
[ 4760-34-3 ]
[ 2622-63-1 ]

Yield	Reaction Conditions	Operation 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

Reference： [1]Patent: JP2017/132722,2017,A .Location in patent: Paragraph 0036; 0041
[2]Green Chemistry,2016,vol. 18,p. 3494 - 3498

13
[ 4657-12-9 ]
[ 4760-34-3 ]
[ 2622-63-1 ]

Reference： [1]Letters in drug design and discovery,2018,vol. 15,p. 621 - 633

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