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

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2D 3D

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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 1~10

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

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

2
[ 65-85-0 ]
[ 4760-34-3 ]
[ 2622-63-1 ]

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

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

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

4
[ 100-47-0 ]
[ 4760-34-3 ]
[ 2622-63-1 ]

Reference： [1]Synlett,2009,p. 63 - 66

5
[ 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

6
[ 4760-34-3 ]
benzoyl dimethyl phosphate sodium salt [ No CAS ]
[ 2622-63-1 ]

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

7
[ 4760-34-3 ]
[ 614-21-1 ]
[ 2622-63-1 ]

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

8
[ 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

9
[ 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

10
[ 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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Technical Information

? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Hydride Reductions ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

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